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

• ChemBase编号: 314325
• 分子式: C15H17ClN6
• 平均质量: 316.78868
• 单一同位素质量: 316.12032225
• SMILES: n1c(n(nc1C(C)C)Cc1cc(Cl)ccc1)Cn1cnnc1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1Cn1cnnc1)C(C)C
• InChI: InChI=1S/C15H17ClN6/c1-11(2)15-19-14(8-21-9-17-18-10-21)22(20-15)7-12-4-3-5-13(16)6-12/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: WVJZLMDMJNKTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-3-(propan-2-yl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-3-isopropyl-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(3-chlorobenzyl)-3-isopropyl-5-(4H-1,2,4-triazol-4-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): 2.4909222
• LogD (pH = 7.4): 2.491293
• Log P: 2.4912975
• 摩尔折射率: 99.386 cm^3
• 极化性: 32.233116 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.23
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5