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

• ChemBase编号: 731977
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)NC)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)C
• InChI: InChI=1S/C17H21N5O3S/c1-9-14(26-17(18-2)19-9)15(23)21-6-5-12-11(8-21)13(16(24)25)20-22(12)7-10-3-4-10/h10H,3-8H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: UIEZUMNQGMGEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-{[4-methyl-2-(methylamino)-1,3-thiazol-5-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: 3.1750934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2823176
• LogD (pH = 7.4): -2.3981988
• Log P: 0.7632778
• 摩尔折射率: 109.8206 cm^3
• 极化性: 35.93272 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: -0.54
• LOG S: -2.79
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5