5-benzyl-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 746805
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1)C)NC1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-23-18-11-12-24(13-15-7-3-2-4-8-15)14-17(18)19(22-23)20(25)21-16-9-5-6-10-16/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,21,25)
• InChIKey: ZGJJGHQSLGCUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzyl-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzyl-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82181925
• LogD (pH = 7.4): 2.3624628
• Log P: 2.6130326
• 摩尔折射率: 111.4305 cm^3
• 极化性: 37.890476 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4