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

• ChemBase编号: 696154
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1n(cc(c1)CCN(C(c1c(SC)cccc1)C(=O)O)C)C
• Canonical SMILES: CSc1ccccc1C(N(CCc1cnn(c1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O2S/c1-18(9-8-12-10-17-19(2)11-12)15(16(20)21)13-6-4-5-7-14(13)22-3/h4-7,10-11,15H,8-9H2,1-3H3,(H,20,21)
• InChIKey: SCUYJYSCBABGJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9351436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05609001
• LogD (pH = 7.4): -0.060628098
• Log P: -0.05615902
• 摩尔折射率: 101.4605 cm^3
• 极化性: 34.539143 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.37
• LOG S: -5.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7