1-{5-[2-(2-methylphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 691633
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(n(n1)CC(O)CC)CCc1c(C)cccc1)Cn1ncnc1
• Canonical SMILES: CCC(Cn1nc(nc1CCc1ccccc1C)Cn1cncn1)O
• InChI: InChI=1S/C18H24N6O/c1-3-16(25)10-24-18(9-8-15-7-5-4-6-14(15)2)21-17(22-24)11-23-13-19-12-20-23/h4-7,12-13,16,25H,3,8-11H2,1-2H3
• InChIKey: YLRQKCHKYYJWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(2-methylphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-[2-(2-methylphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.727702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6017663
• LogD (pH = 7.4): 2.602143
• Log P: 2.6021478
• 摩尔折射率: 120.3762 cm^3
• 极化性: 36.334023 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8