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

• ChemBase编号: 517430
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCN(C(C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)C(c1ccccc1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21N3O2/c1-11-14(12(2)18-17-11)9-10-19(3)15(16(20)21)13-7-5-4-6-8-13/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: DPFWBIKLPZSWSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.228103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47938415
• LogD (pH = 7.4): -0.47897342
• Log P: -0.47813848
• 摩尔折射率: 83.2268 cm^3
• 极化性: 31.416054 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: 2.95
• LOG S: -5.88
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6