2-[5-(1-methylazepan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 756837
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)C1N(C)CCCCC1
• Canonical SMILES: CSCCc1nc(n(n1)CC(=O)O)C1CCCCCN1C
• InChI: InChI=1S/C14H24N4O2S/c1-17-8-5-3-4-6-11(17)14-15-12(7-9-21-2)16-18(14)10-13(19)20/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: BNSNKELTMOCGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methylazepan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-methylazepan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(1-methylazepan-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.592694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66065687
• LogD (pH = 7.4): -0.9653891
• Log P: -0.66518164
• 摩尔折射率: 96.2837 cm^3
• 极化性: 32.66817 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.55
• LOG S: -4.87
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6