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

• ChemBase编号: 351175
• 分子式: C14H16N4OS2
• 平均质量: 320.43304
• 单一同位素质量: 320.07655315
• SMILES: N1(C(=O)CSc2sc(nn2)C)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CSc1nnc(s1)C
• InChI: InChI=1S/C14H16N4OS2/c1-10-16-17-14(21-10)20-9-13(19)18-8-4-6-12(18)11-5-2-3-7-15-11/h2-3,5,7,12H,4,6,8-9H2,1H3
• InChIKey: JFBYXSQHSRBGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}pyrrolidin-2-yl)pyridine

理论计算性质

JChem

• Acid pKa: 18.660986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1826342
• LogD (pH = 7.4): 1.1967262
• Log P: 1.1969091
• 摩尔折射率: 85.1297 cm^3
• 极化性: 32.343666 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.61
• LOG S: -1.61
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4