2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 515748
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC1c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4OS/c1-11-5-3-6-14-17(11)21-18(20-14)15-7-4-8-22(15)16(23)9-13-10-24-12(2)19-13/h3,5-6,10,15H,4,7-9H2,1-2H3,(H,20,21)
• InChIKey: CMQMYGBJPWDQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-methyl-2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.904263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4321
• LogD (pH = 7.4): 2.6308818
• Log P: 2.6341844
• 摩尔折射率: 93.4359 cm^3
• 极化性: 37.05768 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3