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

• ChemBase编号: 463356
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(c(nc(n1)C)c1cc2ncn(c2cc1)CCO)c1cc(ncc1)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C18H18N6O/c1-12-9-15(5-6-19-12)24-18(21-13(2)22-24)14-3-4-17-16(10-14)20-11-23(17)7-8-25/h3-6,9-11,25H,7-8H2,1-2H3
• InChIKey: XLUQDVVOMPNNIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.005423112
• LogD (pH = 7.4): 1.0056205
• Log P: 1.6952986
• 摩尔折射率: 105.8539 cm^3
• 极化性: 37.971996 Å^3
• 极化表面积: 81.65 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: 1.78
• LOG S: -3.16
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4