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

• ChemBase编号: 844601
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(nc(nc1Cc1cc2nc([nH]c2cc1)C)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cc1ccc2c(c1)nc([nH]2)C)C1CC1
• InChI: InChI=1S/C20H20N6/c1-12-11-21-8-7-18(12)26-19(24-20(25-26)15-4-5-15)10-14-3-6-16-17(9-14)23-13(2)22-16/h3,6-9,11,15H,4-5,10H2,1-2H3,(H,22,23)
• InChIKey: YFVMNSVUIGRXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.679183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5999957
• LogD (pH = 7.4): 2.8648465
• Log P: 3.366577
• 摩尔折射率: 101.0155 cm^3
• 极化性: 39.555023 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.28
• LOG S: -4.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4