N-benzyl-5-[(2-chlorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 841149
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c12c(nn(c1CCN(C2)Cc1c(Cl)cccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1Cl)C)NCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O/c1-26-20-11-12-27(14-17-9-5-6-10-19(17)23)15-18(20)21(25-26)22(28)24-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,28)
• InChIKey: GXRQRTSSTWGCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(2-chlorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(2-chlorophenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(2-chlorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5609171
• LogD (pH = 7.4): 3.537083
• Log P: 3.5868485
• 摩尔折射率: 124.4347 cm^3
• 极化性: 42.70998 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5