3-{[2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 855906
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: n1n(c(nc1C1CC1)CCN(C1CS(=O)(=O)CC1)C)C1CCCCC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1nc(nn1C1CCCCC1)C1CC1
• InChI: InChI=1S/C18H30N4O2S/c1-21(16-10-12-25(23,24)13-16)11-9-17-19-18(14-7-8-14)20-22(17)15-5-3-2-4-6-15/h14-16H,2-13H2,1H3
• InChIKey: MABCYAKBEOCOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(2-cyclohexyl-5-cyclopropyl-1,2,4-triazol-3-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[2-(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7043706
• LogD (pH = 7.4): 1.6820987
• Log P: 1.7320215
• 摩尔折射率: 110.2934 cm^3
• 极化性: 39.013817 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.48
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6