5-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 612946
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Cn1nc(nc1C)C)C)C)C(=O)O
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H22N6O3/c1-9(7-22-11(3)17-10(2)18-22)15(23)21-6-5-13-12(8-21)14(16(24)25)19-20(13)4/h9H,5-8H2,1-4H3,(H,24,25)
• InChIKey: NVXURMROBVPHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{2-[(dimethyl-1,2,4-triazol-1-yl)methyl]propanoyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3115382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2856598
• LogD (pH = 7.4): -3.4496515
• Log P: -0.40442628
• 摩尔折射率: 113.8724 cm^3
• 极化性: 33.770218 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4