2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 541960
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c([nH]nc1C)SCC(=O)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1CCc1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4OS/c1-13-18-17(20-19-13)23-12-16(22)21-11-5-8-15(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,18,19,20)
• InChIKey: AYXQFLLVQAQZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
• 别名: 3-methyl-5-({2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl}thio)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.209721
• LogD (pH = 7.4): 3.16136
• Log P: 3.2103891
• 摩尔折射率: 94.8037 cm^3
• 极化性: 35.893684 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6