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

• ChemBase编号: 745158
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc2c(n1CC)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C18H22N6O/c1-3-24-15-7-5-4-6-14(15)20-16(24)11-23-9-8-13-12(10-23)17(22-21-13)18(25)19-2/h4-7H,3,8-11H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: SRPUXSLCLNPTHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39615613
• LogD (pH = 7.4): 0.929132
• Log P: 0.94723773
• 摩尔折射率: 97.3679 cm^3
• 极化性: 37.40645 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.87
• LOG S: -2.41
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4