5-benzyl-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 413948
• 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)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C20H26N4O/c1-2-21-20(25)19-17-14-23(12-15-6-4-3-5-7-15)11-10-18(17)24(22-19)13-16-8-9-16/h3-7,16H,2,8-14H2,1H3,(H,21,25)
• InChIKey: SVJYHTGCOQZMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6618695
• LogD (pH = 7.4): 2.1702049
• Log P: 2.395716
• 摩尔折射率: 111.7079 cm^3
• 极化性: 37.890305 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5