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

• ChemBase编号: 822137
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)C(n1cnc2c1cccc2)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1C(n1cnc2c1cccc2)C)C1CC1
• InChI: InChI=1S/C20H20N6/c1-13-11-21-10-9-17(13)26-20(23-19(24-26)15-7-8-15)14(2)25-12-22-16-5-3-4-6-18(16)25/h3-6,9-12,14-15H,7-8H2,1-2H3
• InChIKey: SHWSUAWCEDPPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.497515
• LogD (pH = 7.4): 3.3135529
• Log P: 3.7668996
• 摩尔折射率: 100.7424 cm^3
• 极化性: 39.637493 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4