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

• ChemBase编号: 658906
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(nnn(c1)Cc1nc2c([nH]1)cc(c(c2)C)C)c1n(ccn1)C
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C16H17N7/c1-10-6-12-13(7-11(10)2)19-15(18-12)9-23-8-14(20-21-23)16-17-4-5-22(16)3/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: UOIHNBPOZGARNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.30155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9576268
• LogD (pH = 7.4): 2.6265404
• Log P: 2.6467972
• 摩尔折射率: 108.832 cm^3
• 极化性: 34.314835 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.47
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3