1-{2-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 671193
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(nc(nc1CCn1c(nc2c1cccc2)C)C1CC1)c1ncccc1C
• Canonical SMILES: Cc1nc2c(n1CCc1nc(nn1c1ncccc1C)C1CC1)cccc2
• InChI: InChI=1S/C21H22N6/c1-14-6-5-12-22-21(14)27-19(24-20(25-27)16-9-10-16)11-13-26-15(2)23-17-7-3-4-8-18(17)26/h3-8,12,16H,9-11,13H2,1-2H3
• InChIKey: LXFGERFYBUDGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-{2-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-benzodiazole
• 别名: 1-{2-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6095877
• LogD (pH = 7.4): 4.273669
• Log P: 4.2974257
• 摩尔折射率: 105.7021 cm^3
• 极化性: 40.640686 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.46
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5