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

• ChemBase编号: 366362
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc(sc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3S/c1-22-15-7-8-23(10-14(15)17(21-22)19(25)26)16(24)9-13-11-27-18(20-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,25,26)
• InChIKey: VWTZETJIWPMRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(2-phenyl-1,3-thiazol-4-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: 3.1670396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09268077
• LogD (pH = 7.4): -1.2087896
• Log P: 1.9634172
• 摩尔折射率: 122.6169 cm^3
• 极化性: 38.604824 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4