N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 828596
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H23FN4O2S/c1-18(2)10-12(8-9-25-18)16(24)20-11-15-21-22-17(26-3)23(15)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)
• InChIKey: IGONKDVEXKJREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.668912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3670511
• LogD (pH = 7.4): 2.3670645
• Log P: 2.3670666
• 摩尔折射率: 111.7231 cm^3
• 极化性: 38.87536 Å^3

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.97