1-[3-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]propan-1-ol

• ChemBase编号: 839804
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(c(nc(n1)CC1CC1)C(O)CC)Cc1c(C)cccc1
• Canonical SMILES: CCC(c1nc(nn1Cc1ccccc1C)CC1CC1)O
• InChI: InChI=1S/C17H23N3O/c1-3-15(21)17-18-16(10-13-8-9-13)19-20(17)11-14-7-5-4-6-12(14)2/h4-7,13,15,21H,3,8-11H2,1-2H3
• InChIKey: QMHMWHGQHMLWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
• IUPAC传统名: 1-[5-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propan-1-ol
• 别名: 1-[3-(cyclopropylmethyl)-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.425253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7407553
• LogD (pH = 7.4): 3.7407682
• Log P: 3.7407687
• 摩尔折射率: 95.5488 cm^3
• 极化性: 32.069378 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.83
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6