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

• ChemBase编号: 646427
• 分子式: C18H26ClN5O
• 平均质量: 363.88494
• 单一同位素质量: 363.18258816
• SMILES: c1(nc(nn1CCO)Cc1cc(Cl)ccc1)CC1N(CCN(C1)C)C
• Canonical SMILES: OCCn1nc(nc1CC1CN(C)CCN1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClN5O/c1-22-6-7-23(2)16(13-22)12-18-20-17(21-24(18)8-9-25)11-14-4-3-5-15(19)10-14/h3-5,10,16,25H,6-9,11-13H2,1-2H3
• InChIKey: CNVWSLFCPLVAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-5-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-(3-chlorobenzyl)-5-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.387602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3984199
• LogD (pH = 7.4): 1.3713292
• Log P: 2.040716
• 摩尔折射率: 112.8683 cm^3
• 极化性: 38.835167 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.49
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6