5-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 826221
• 分子式: C16H17ClN6
• 平均质量: 328.79938
• 单一同位素质量: 328.12032225
• SMILES: c1(nc(nn1C)Cn1ncnc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nc(nn1C)Cn1cncn1
• InChI: InChI=1S/C16H17ClN6/c1-22-15(20-14(21-22)9-23-11-18-10-19-23)16(7-2-8-16)12-3-5-13(17)6-4-12/h3-6,10-11H,2,7-9H2,1H3
• InChIKey: FQVLLMAAZSZOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1106482
• LogD (pH = 7.4): 3.1109087
• Log P: 3.110912
• 摩尔折射率: 122.6724 cm^3
• 极化性: 33.337112 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.18
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4