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

• ChemBase编号: 766004
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)C)C(=O)NCc1ccccc1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)CC
• InChI: InChI=1S/C21H29N5O2/c1-4-26(5-2)19(27)15-25-12-11-18-17(14-25)20(23-24(18)3)21(28)22-13-16-9-7-6-8-10-16/h6-10H,4-5,11-15H2,1-3H3,(H,22,28)
• InChIKey: KHXQIFNATCMAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33491644
• LogD (pH = 7.4): 1.065369
• Log P: 1.0903393
• 摩尔折射率: 122.2147 cm^3
• 极化性: 41.674084 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5