2-{5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase编号: 831700
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)c1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C18H24N6O/c1-13-20-18(24(21-13)15-5-7-22(2)8-6-15)14-3-4-17-16(11-14)19-12-23(17)9-10-25/h3-4,11-12,15,25H,5-10H2,1-2H3
• InChIKey: ZWAMTGNERQARLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-{5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-benzimidazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.456267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3274953
• LogD (pH = 7.4): -0.44827047
• Log P: 1.1109251
• 摩尔折射率: 119.4121 cm^3
• 极化性: 38.59439 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.73
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4