2-[4-(7-chloro-2-methylquinoline-4-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 734430
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: n1(nc(c(c1C)NC(=O)c1c2c(nc(c1)C)cc(cc2)Cl)C)CC(=O)O
• Canonical SMILES: Cc1nc2cc(Cl)ccc2c(c1)C(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C18H17ClN4O3/c1-9-6-14(13-5-4-12(19)7-15(13)20-9)18(26)21-17-10(2)22-23(11(17)3)8-16(24)25/h4-7H,8H2,1-3H3,(H,21,26)(H,24,25)
• InChIKey: AITVDGLAFJQWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(7-chloro-2-methylquinoline-4-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [4-(7-chloro-2-methylquinoline-4-amido)-3,5-dimethylpyrazol-1-yl]acetic acid
• 别名: (4-{[(7-chloro-2-methylquinolin-4-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5911412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18473323
• LogD (pH = 7.4): -1.1857493
• Log P: 1.8756908
• 摩尔折射率: 109.6383 cm^3
• 极化性: 37.74582 Å^3
• 极化表面积: 97.11 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: 1.61
• LOG S: -3.29
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4