N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 656236
• Molecular Formular: C30H35N3O4
• Molecular Mass: 501.6166
• Monoisotopic Mass: 501.26275662
• SMILES: c1(C(=O)N(Cc2cc(c(OC3Cc4c(C3)cccc4)cc2)OC)CC2OCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1[nH]nc2c1CCCC2)CC1CCCO1
• InChI: InChI=1S/C30H35N3O4/c1-35-28-15-20(12-13-27(28)37-24-16-21-7-2-3-8-22(21)17-24)18-33(19-23-9-6-14-36-23)30(34)29-25-10-4-5-11-26(25)31-32-29/h2-3,7-8,12-13,15,23-24H,4-6,9-11,14,16-19H2,1H3,(H,31,32)
• InChIKey: UTMFMPRSTFMPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.304997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7620015
• LogD (pH = 7.4): 4.762049
• Log P: 4.762103
• Molar Refractivity: 143.6942 cm^3
• Polarizability: 54.490337 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.01
• LOG S: -7.49
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 7