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

• ChemBase编号: 537143
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc2nc([nH]c2cc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1ccc2c(c1)nc([nH]2)C)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-3-24-16-6-7-23(10-13(16)18(22-24)19(26)27)17(25)9-12-4-5-14-15(8-12)21-11(2)20-14/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: FVWNXLVFRDNAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(2-methyl-1H-benzimidazol-5-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: 3.1319244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7666863
• LogD (pH = 7.4): -1.7872216
• Log P: -0.7199957
• 摩尔折射率: 110.7787 cm^3
• 极化性: 38.442883 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4