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

• ChemBase编号: 817272
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nn1C1CCCCC1)Cn1ncnc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cc1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C19H24N6/c1-15-7-5-6-8-16(15)11-19-22-18(12-24-14-20-13-21-24)23-25(19)17-9-3-2-4-10-17/h5-8,13-14,17H,2-4,9-12H2,1H3
• InChIKey: VBBPEYVTRWYRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(2-methylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(2-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(2-methylbenzyl)-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): 3.6663566
• LogD (pH = 7.4): 3.666648
• Log P: 3.6666517
• 摩尔折射率: 121.5543 cm^3
• 极化性: 36.89165 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: 3.0
• LOG S: -4.21
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5