2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 666360
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cn2nc(nc2C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6O/c1-11-6-7-14-15(9-11)21-18(20-14)16-5-4-8-23(16)17(25)10-24-13(3)19-12(2)22-24/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,20,21)
• InChIKey: CAKBKLZMMAZZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7010988
• LogD (pH = 7.4): 1.862347
• Log P: 1.8649029
• 摩尔折射率: 106.0784 cm^3
• 极化性: 36.975376 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3