2-(4-chlorophenyl)-2-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]acetic acid

• ChemBase编号: 331208
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C(=O)O)c1ccc(cc1)Cl)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H20ClN3O3/c1-10-14(11(2)21(3)20-10)8-9-15(22)19-16(17(23)24)12-4-6-13(18)7-5-12/h4-7,16H,8-9H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: WXLUVEIDNDYERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]acetic acid
• IUPAC传统名: (4-chlorophenyl)[3-(trimethylpyrazol-4-yl)propanamido]acetic acid
• 别名: (4-chlorophenyl){[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7174246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28280598
• LogD (pH = 7.4): -1.1171542
• Log P: 1.6836513
• 摩尔折射率: 102.5774 cm^3
• 极化性: 34.863472 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6