2-[(2,3-dimethyl-1H-indol-7-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 664752
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(NC(=O)c2c3[nH]c(c(c3ccc2)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H20N4O3/c1-8-9(2)19-15-12(8)6-5-7-13(15)17(23)20-16(18(24)25)14-10(3)21-22-11(14)4/h5-7,16,19H,1-4H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: FQDSFRGOXRAKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8718364
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.14150932
• LogD (pH = 7.4): -1.3820544
• Log P: 1.3921844
• 摩尔折射率: 95.1816 cm^3
• 极化性: 36.01502 Å^3
• 极化表面积: 110.87 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: 4
• 质子供体: 4
• Log P: 1.92
• LOG S: -3.33
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4