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

• ChemBase编号: 346925
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(n(nc1CCOC)CCc1[nH]cnc1)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: COCCc1nn(c(n1)Cc1ccc2c(c1)nc([nH]2)C)CCc1cnc[nH]1
• InChI: InChI=1S/C19H23N7O/c1-13-22-16-4-3-14(9-17(16)23-13)10-19-24-18(6-8-27-2)25-26(19)7-5-15-11-20-12-21-15/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: RETPEADWZUZOEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.9743316
• Log P: 1.1837091
• 摩尔折射率: 114.7368 cm^3
• 极化性: 39.752632 Å^3
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.613256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2962002

Provided by Chembridge

• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2