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

• ChemBase编号: 545794
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(CN(C(C(=O)O)c2ccc(C(C#N)(C)C)cc2)C)c([nH]nc1C)C
• Canonical SMILES: N#CC(c1ccc(cc1)C(N(Cc1c(C)n[nH]c1C)C)C(=O)O)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-16(13(2)22-21-12)10-23(5)17(18(24)25)14-6-8-15(9-7-14)19(3,4)11-20/h6-9,17H,10H2,1-5H3,(H,21,22)(H,24,25)
• InChIKey: LIVLRVJLJHVEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8561127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02922556
• LogD (pH = 7.4): 0.0077945
• Log P: 0.028870948
• 摩尔折射率: 97.8342 cm^3
• 极化性: 36.85544 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -6.49
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6