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

• ChemBase编号: 396627
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1cccnc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H31N5O2/c1-33-22-10-8-19(9-11-22)17-31-24-12-14-30(16-20-5-4-13-27-15-20)18-23(24)25(29-31)26(32)28-21-6-2-3-7-21/h4-5,8-11,13,15,21H,2-3,6-7,12,14,16-18H2,1H3,(H,28,32)
• InChIKey: YPFCJYMWMAUIJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7813345
• LogD (pH = 7.4): 2.8906555
• Log P: 2.962162
• 摩尔折射率: 140.3494 cm^3
• 极化性: 49.10077 Å^3
• 极化表面积: 72.28 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: 2.86
• LOG S: -5.37
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6