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

• ChemBase编号: 752196
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1n(cc(c1)CCN(C(C(=O)O)c1ccc(C(C#N)(C)C)cc1)C)C
• Canonical SMILES: N#CC(c1ccc(cc1)C(N(CCc1cnn(c1)C)C)C(=O)O)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-19(2,13-20)16-7-5-15(6-8-16)17(18(24)25)22(3)10-9-14-11-21-23(4)12-14/h5-8,11-12,17H,9-10H2,1-4H3,(H,24,25)
• InChIKey: YZBIJEHALLRFNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.5867632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10948732
• LogD (pH = 7.4): 0.107781194
• Log P: 0.109480694
• 摩尔折射率: 108.064 cm^3
• 极化性: 36.858948 Å^3
• 极化表面积: 82.15 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.56
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 7