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

• ChemBase编号: 542775
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(C(NC(=O)c2cn(nc2)c2c(OC)cccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-10-15(11(2)22-21-10)16(18(25)26)20-17(24)12-8-19-23(9-12)13-6-4-5-7-14(13)27-3/h4-9,16H,1-3H3,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: VALAUNPXGDQDKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7813168
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4141452
• LogD (pH = 7.4): -2.4459207
• Log P: 0.27963457
• 摩尔折射率: 98.7291 cm^3
• 极化性: 36.94264 Å^3
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 6