2-[4-(4-chlorophenyl)butanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 392024
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(C(C(=O)O)NC(=O)CCCc2ccc(Cl)cc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-10-15(11(2)21-20-10)16(17(23)24)19-14(22)5-3-4-12-6-8-13(18)9-7-12/h6-9,16H,3-5H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: VKNZHFBTCWQRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.73995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.61695516
• LogD (pH = 7.4): -0.7918404
• Log P: 2.0148616
• 摩尔折射率: 91.9624 cm^3
• 极化性: 34.94152 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7