1-[1-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol

• ChemBase编号: 364182
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(nc(nn1CCO)Cc1ccc(cc1)OC)C(C(C)C)O
• Canonical SMILES: OCCn1nc(nc1C(C(C)C)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H23N3O3/c1-11(2)15(21)16-17-14(18-19(16)8-9-20)10-12-4-6-13(22-3)7-5-12/h4-7,11,15,20-21H,8-10H2,1-3H3
• InChIKey: FQBRZVNISZEISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol
• IUPAC传统名: 1-[2-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropan-1-ol
• 别名: 1-[1-(2-hydroxyethyl)-3-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 13.199567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9073936
• LogD (pH = 7.4): 1.9074032
• Log P: 1.9074041
• 摩尔折射率: 95.8697 cm^3
• 极化性: 32.34466 Å^3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.4
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 7