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

• ChemBase编号: 790685
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6O/c1-23-9-7-12-11(10-23)16(22-21-12)17(24)18-8-6-15-19-13-4-2-3-5-14(13)20-15/h2-5H,6-10H2,1H3,(H,18,24)(H,19,20)(H,21,22)
• InChIKey: REEUCPCOWUPXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -0.13
• LOG S: -2.77
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.1433822
• LogD (pH = 7.4): 0.5291486
• Log P: 0.6398759
• 摩尔折射率: 92.7382 cm^3
• 极化性: 35.649548 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.030149
• 质子受体: 4
• 质子供体: 3