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

• ChemBase编号: 338235
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1(nc(nc1Cc1cc2nc([nH]c2cc1)C)C1CC1)c1ncccc1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C19H18N6/c1-12-21-15-8-5-13(10-16(15)22-12)11-18-23-19(14-6-7-14)24-25(18)17-4-2-3-9-20-17/h2-5,8-10,14H,6-7,11H2,1H3,(H,21,22)
• InChIKey: ZTBUTQZFVZXBJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.677344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.723084
• LogD (pH = 7.4): 3.4621472
• Log P: 3.4931452
• 摩尔折射率: 96.2878 cm^3
• 极化性: 37.109127 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: 2.78
• LOG S: -3.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4