3-(3-cyclopropyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 751481
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(nc(nc1COc1c(nc(cc1)C)CC)C1CC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nc(C)ccc1OCc1nc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C18H24N4O3S/c1-3-15-16(7-4-12(2)19-15)25-10-17-20-18(13-5-6-13)21-22(17)14-8-9-26(23,24)11-14/h4,7,13-14H,3,5-6,8-11H2,1-2H3
• InChIKey: GZIOZZTVHIYLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(3-cyclopropyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 3-{[3-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]methoxy}-2-ethyl-6-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63753235
• LogD (pH = 7.4): 1.2416003
• Log P: 1.259174
• 摩尔折射率: 108.7659 cm^3
• 极化性: 38.41565 Å^3
• 极化表面积: 86.97 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.39
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 6