5,6-dimethyl-2-{[4-(pentan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 408245
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1nc(cn1Cc1nc2c([nH]1)cc(c(c2)C)C)C(CCC)C
• Canonical SMILES: CCCC(c1nnn(c1)Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C17H23N5/c1-5-6-11(2)16-9-22(21-20-16)10-17-18-14-7-12(3)13(4)8-15(14)19-17/h7-9,11H,5-6,10H2,1-4H3,(H,18,19)
• InChIKey: FKJOAOLDIYSZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{[4-(pentan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-2-{[4-(pentan-2-yl)-1,2,3-triazol-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 5,6-dimethyl-2-{[4-(1-methylbutyl)-1H-1,2,3-triazol-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.307446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7705562
• LogD (pH = 7.4): 4.3754396
• Log P: 4.395
• 摩尔折射率: 99.2458 cm^3
• 极化性: 34.598267 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5