methyl 4-{[3-(cyclopropylcarbamoyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

• ChemBase ID: 614194
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(=O)OC)C(=O)NC1CC1
• InChI: InChI=1S/C28H32N4O4/c1-35-23-11-5-19(6-12-23)13-16-32-25-14-15-31(17-20-3-7-21(8-4-20)28(34)36-2)18-24(25)26(30-32)27(33)29-22-9-10-22/h3-8,11-12,22H,9-10,13-18H2,1-2H3,(H,29,33)
• InChIKey: BRZPZSJDCRNAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(cyclopropylcarbamoyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(cyclopropylcarbamoyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• Synonyms: methyl 4-({3-[(cyclopropylamino)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2532496
• LogD (pH = 7.4): 3.4831743
• Log P: 3.5828352
• Molar Refractivity: 150.0846 cm^3
• Polarizability: 52.507587 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.54
• LOG S: -6.45
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8