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

• ChemBase编号: 316127
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-10-15(11(2)21-20-10)16(18(25)26)19-17(24)14-9-13(22-23(14)3)12-7-5-4-6-8-12/h4-9,16H,1-3H3,(H,19,24)(H,20,21)(H,25,26)
• InChIKey: MLPVJTAEPHIART-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6693258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5900388
• LogD (pH = 7.4): -1.9189239
• Log P: 0.8860882
• 摩尔折射率: 107.4493 cm^3
• 极化性: 36.815636 Å^3
• 极化表面积: 112.9 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: 5
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5