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

• ChemBase编号: 608484
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C19H22N4O3/c1-9-7-6-8-13-10(2)17(23(5)16(9)13)18(24)20-15(19(25)26)14-11(3)21-22-12(14)4/h6-8,15H,1-5H3,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: FVLQAIKEMUYCDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9358182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6815437
• LogD (pH = 7.4): -0.88635993
• Log P: 1.8912965
• 摩尔折射率: 99.8473 cm^3
• 极化性: 37.779503 Å^3
• 极化表面积: 100.01 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: 3
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4