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

• ChemBase编号: 387623
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)CSc2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCCC1c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H20N6OS/c1-10-5-3-6-12-15(10)20-16(19-12)13-7-4-8-23(13)14(24)9-25-17-18-11(2)21-22-17/h3,5-6,13H,4,7-9H2,1-2H3,(H,19,20)(H,18,21,22)
• InChIKey: UQTGPTXLPDSYML-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-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-methyl-2-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidin-2-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.309007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4202237
• LogD (pH = 7.4): 2.5702026
• Log P: 2.6225286
• 摩尔折射率: 98.8015 cm^3
• 极化性: 38.288315 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4