N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 720186
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cnccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)Cc1cccnc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H31N5O3/c1-35-22-10-8-19(9-11-22)17-32-24-12-14-31(25(33)15-20-5-4-13-28-16-20)18-23(24)26(30-32)27(34)29-21-6-2-3-7-21/h4-5,8-11,13,16,21H,2-3,6-7,12,14-15,17-18H2,1H3,(H,29,34)
• InChIKey: SOYCOPUAEHTEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-(3-pyridinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2178886
• LogD (pH = 7.4): 2.297776
• Log P: 2.298923
• 摩尔折射率: 144.7299 cm^3
• 极化性: 50.712017 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.17
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6