2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(3-ethylphenyl)acetic acid

• ChemBase编号: 624876
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(CN(C(c2cc(ccc2)CC)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: CCc1cccc(c1)C(N(Cc1c(C)n[nH]c1C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O2/c1-5-13-7-6-8-14(9-13)16(17(21)22)20(4)10-15-11(2)18-19-12(15)3/h6-9,16H,5,10H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: CNLSFXKIMXZOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2632082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19760448
• LogD (pH = 7.4): 0.18028031
• Log P: 0.19757661
• 摩尔折射率: 88.114 cm^3
• 极化性: 33.253613 Å^3
• 极化表面积: 69.22 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: 3.96
• LOG S: -6.85
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6