2-({4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 692707
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)c2ccc(SCCO)cc2)CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N4O2S/c1-11-17-15(19-18-11)14-3-2-8-20(14)16(22)12-4-6-13(7-5-12)23-10-9-21/h4-7,14,21H,2-3,8-10H2,1H3,(H,17,18,19)
• InChIKey: VEVYCPQVOCFTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 8.335438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5447334
• LogD (pH = 7.4): 1.4991385
• Log P: 1.5453994
• 摩尔折射率: 92.896 cm^3
• 极化性: 34.44874 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.75
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5