N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 493358
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)[nH]nc2c1CCCC2
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1[nH]nc2c1CCCC2)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O4/c1-32-24-13-18(8-9-23(24)34-20-10-12-33-17-20)15-30(16-19-5-4-11-27-14-19)26(31)25-21-6-2-3-7-22(21)28-29-25/h4-5,8-9,11,13-14,20H,2-3,6-7,10,12,15-17H2,1H3,(H,28,29)
• InChIKey: GAQCMQTZYHMXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.293853
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5663993
• LogD (pH = 7.4): 2.6376865
• Log P: 2.6387513
• Molar Refractivity: 129.1579 cm^3
• Polarizability: 48.963696 Å^3
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -4.87
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 7