1-{3-[(2,6-dichlorophenyl)methyl]-5-[(dimethylamino)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 348595
• 分子式: C16H22Cl2N4O
• 平均质量: 357.27808
• 单一同位素质量: 356.1170667
• SMILES: c1(n(nc(n1)Cc1c(Cl)cccc1Cl)CC(O)CC)CN(C)C
• Canonical SMILES: CCC(Cn1nc(nc1CN(C)C)Cc1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C16H22Cl2N4O/c1-4-11(23)9-22-16(10-21(2)3)19-15(20-22)8-12-13(17)6-5-7-14(12)18/h5-7,11,23H,4,8-10H2,1-3H3
• InChIKey: RRLCZBYXNWCXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,6-dichlorophenyl)methyl]-5-[(dimethylamino)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-[(2,6-dichlorophenyl)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-(2,6-dichlorobenzyl)-5-[(dimethylamino)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.725387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4720814
• LogD (pH = 7.4): 3.3876708
• Log P: 3.429775
• 摩尔折射率: 106.1962 cm^3
• 极化性: 36.33611 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.24
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7