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

• ChemBase编号: 391192
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c(nc(n1)C1CC1)C(n1cnc2c1cccc2)C)c1ncccc1C
• Canonical SMILES: CC(c1nc(nn1c1ncccc1C)C1CC1)n1cnc2c1cccc2
• InChI: InChI=1S/C20H20N6/c1-13-6-5-11-21-19(13)26-20(23-18(24-26)15-9-10-15)14(2)25-12-22-16-7-3-4-8-17(16)25/h3-8,11-12,14-15H,9-10H2,1-2H3
• InChIKey: SQCRJUUBYNJUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-1,3-benzodiazole
• 别名: 1-{1-[3-cyclopropyl-1-(3-methylpyridin-2-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): 4.115714
• LogD (pH = 7.4): 4.387926
• Log P: 4.393275
• 摩尔折射率: 101.0559 cm^3
• 极化性: 38.95641 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