1-(cyclohexylmethyl)-3-cyclopropyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 319026
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(nn(c1CSc1n(cnn1)C)CC1CCCCC1)C1CC1
• Canonical SMILES: Cn1cnnc1SCc1nc(nn1CC1CCCCC1)C1CC1
• InChI: InChI=1S/C16H24N6S/c1-21-11-17-19-16(21)23-10-14-18-15(13-7-8-13)20-22(14)9-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
• InChIKey: UGZCRWFRJUVEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-cyclopropyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-3-cyclopropyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-3-cyclopropyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-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): 2.7759311
• LogD (pH = 7.4): 2.776088
• Log P: 2.77609
• 摩尔折射率: 106.2912 cm^3
• 极化性: 35.269577 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.81
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6