1-cyclohexyl-3-cyclopentyl-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 616927
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(nc(nn1C1CCCCC1)C1CCCC1)Cc1ncsc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1Cc1cscn1)C1CCCC1
• InChI: InChI=1S/C17H24N4S/c1-2-8-15(9-3-1)21-16(10-14-11-22-12-18-14)19-17(20-21)13-6-4-5-7-13/h11-13,15H,1-10H2
• InChIKey: VAOUSVBKWJMMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-cyclopentyl-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-cyclopentyl-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-cyclopentyl-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.392457
• LogD (pH = 7.4): 4.392874
• Log P: 4.3928795
• 摩尔折射率: 100.3743 cm^3
• 极化性: 34.02579 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.24
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4