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

• ChemBase编号: 412452
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25FN4O2S/c1-19(2)10-14(8-9-26-19)17(25)21-11-16-22-23-18(24(16)3)27-12-13-4-6-15(20)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,21,25)
• InChIKey: SCZOSMXDQKJDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3297741
• LogD (pH = 7.4): 2.3298023
• Log P: 2.3298035
• 摩尔折射率: 106.288 cm^3
• 极化性: 39.977303 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.5
• LOG S: -5.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6