1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 548656
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CSc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-13-7-8-14-15(11-13)22-19(21-14)16-5-4-10-23(16)18(24)12-25-17-6-2-3-9-20-17/h2-3,6-9,11,16H,4-5,10,12H2,1H3,(H,21,22)
• InChIKey: XFKFJZZWRIWSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 6-methyl-2-{1-[(2-pyridinylthio)acetyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8352337
• LogD (pH = 7.4): 2.9978065
• Log P: 3.0003798
• 摩尔折射率: 99.9989 cm^3
• 极化性: 39.698765 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4