2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methoxyquinolin-4-yl)formamido]acetic acid

• ChemBase编号: 451857
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)OC)cccc3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-9-15(10(2)22-21-9)16(18(24)25)20-17(23)12-8-14(26-3)19-13-7-5-4-6-11(12)13/h4-8,16H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: KRXSTSYSVKMCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.620717
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.4618764
• LogD (pH = 7.4): -1.7272032
• Log P: 1.0729733
• 摩尔折射率: 94.6022 cm^3
• 极化性: 36.438282 Å^3
• 极化表面积: 117.2 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: 6
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 5