1-ethyl-5-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 819717
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12c(nn(c1CCN(C(=O)C(n1nnnc1)c1ccccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(n1cnnn1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19N7O3/c1-2-24-14-8-9-23(10-13(14)15(20-24)18(27)28)17(26)16(25-11-19-21-22-25)12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H,27,28)
• InChIKey: MQJOEECFZGGJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[phenyl(1H-tetrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322541
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.649904
• LogD (pH = 7.4): -2.7654111
• Log P: 0.69129646
• 摩尔折射率: 124.039 cm^3
• 极化性: 37.118755 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5