1-(cyclopropylmethyl)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 437946
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)NC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C16H19N5O3S/c1-17-16-18-11(8-25-16)14(22)20-5-4-12-10(7-20)13(15(23)24)19-21(12)6-9-2-3-9/h8-9H,2-7H2,1H3,(H,17,18)(H,23,24)
• InChIKey: OEIYKGAPACDNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.134041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1607848
• LogD (pH = 7.4): -2.2762694
• Log P: 1.1804414
• 摩尔折射率: 105.073 cm^3
• 极化性: 34.184532 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.29
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5