N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 708380
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)CCCc1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C27H32N4O2/c1-33-23-11-5-9-21(17-23)18-31-25-14-16-30(15-6-10-20-7-3-2-4-8-20)19-24(25)26(29-31)27(32)28-22-12-13-22/h2-5,7-9,11,17,22H,6,10,12-16,18-19H2,1H3,(H,28,32)
• InChIKey: OCLMCGYKLNPAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.21343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5686979
• LogD (pH = 7.4): 3.331435
• Log P: 4.0239267
• 摩尔折射率: 142.6603 cm^3
• 极化性: 49.93 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8