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

• ChemBase编号: 734303
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1c([nH]nc1C)SCC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H17N5OS/c1-10-16-14(18-17-10)21-9-13(20)19-8-4-6-12(19)11-5-2-3-7-15-11/h2-3,5,7,12H,4,6,8-9H2,1H3,(H,16,17,18)
• InChIKey: ICHVOEUTIJXVHI-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-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidin-2-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.308719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5401716
• LogD (pH = 7.4): 1.505982
• Log P: 1.555195
• 摩尔折射率: 82.8437 cm^3
• 极化性: 31.330906 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -0.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4