2-[3,5-dimethyl-4-(2,3,6-trimethylquinoline-4-amido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 637503
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(c(c1C)NC(=O)c1c2c(nc(c1C)C)ccc(c2)C)C)CC(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)Nc1c(C)nn(c1C)CC(=O)O)c(c(n2)C)C
• InChI: InChI=1S/C20H22N4O3/c1-10-6-7-16-15(8-10)18(11(2)12(3)21-16)20(27)22-19-13(4)23-24(14(19)5)9-17(25)26/h6-8H,9H2,1-5H3,(H,22,27)(H,25,26)
• InChIKey: GCXMXUXYASKXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(2,3,6-trimethylquinoline-4-amido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(2,3,6-trimethylquinoline-4-amido)pyrazol-1-yl]acetic acid
• 别名: (3,5-dimethyl-4-{[(2,3,6-trimethylquinolin-4-yl)carbonyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6390917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5809314
• LogD (pH = 7.4): -0.7705685
• Log P: 2.079008
• 摩尔折射率: 114.9159 cm^3
• 极化性: 39.373875 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: 1.49
• LOG S: -3.14
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4