1-(cyclohexylmethyl)-3-cyclopropyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 680890
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(nn1CC1CCCCC1)C1CC1)c1n[nH]nc1C
• Canonical SMILES: Cc1n[nH]nc1c1nc(nn1CC1CCCCC1)C1CC1
• InChI: InChI=1S/C15H22N6/c1-10-13(18-20-17-10)15-16-14(12-7-8-12)19-21(15)9-11-5-3-2-4-6-11/h11-12H,2-9H2,1H3,(H,17,18,20)
• InChIKey: KMTDWIAMZKVGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-cyclopropyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-3-cyclopropyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1,2,4-triazole
• 别名: 4-[1-(cyclohexylmethyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-5-methyl-2H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 9.839313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.14407
• LogD (pH = 7.4): 3.1425605
• Log P: 3.1440926
• 摩尔折射率: 103.8412 cm^3
• 极化性: 31.025484 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.35
• LOG S: -3.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4