N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 681211
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1O)C)N(Cc1ccco1)C
• InChI: InChI=1S/C25H31N5O3/c1-27(17-19-6-5-15-33-19)25(32)24-20-16-18(9-10-21(20)28(2)26-24)29-11-13-30(14-12-29)22-7-3-4-8-23(22)31/h3-8,15,18,31H,9-14,16-17H2,1-2H3
• InChIKey: AZQLWGJKOXTVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-5-[4-(2-hydroxyphenyl)-1-piperazinyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1992235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8728464
• LogD (pH = 7.4): 2.5003138
• Log P: 2.8427188
• Molar Refractivity: 139.9042 cm^3
• Polarizability: 47.877026 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -4.79
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 5