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

• ChemBase编号: 743930
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1ccc(Cl)cc1)C(CC(C)C)O
• Canonical SMILES: CC(CC(c1nc(nn1Cc1ccc(cc1)Cl)Cn1cncn1)O)C
• InChI: InChI=1S/C17H21ClN6O/c1-12(2)7-15(25)17-21-16(9-23-11-19-10-20-23)22-24(17)8-13-3-5-14(18)6-4-13/h3-6,10-12,15,25H,7-9H2,1-2H3
• InChIKey: XIRNOHKHCFINAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8974643
• LogD (pH = 7.4): 2.8976777
• Log P: 2.8976808
• 摩尔折射率: 120.0641 cm^3
• 极化性: 36.616524 Å^3
• 极化表面积: 81.65 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: 1
• Log P: 2.16
• LOG S: -3.68
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7