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

• ChemBase编号: 597076
• 分子式: C23H26FN5O2S
• 平均质量: 455.5482432
• 单一同位素质量: 455.17912432
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C23H26FN5O2S/c1-23(2)13-17(9-12-31-23)21(30)26-14-20-27-28-22(32-15-16-7-10-25-11-8-16)29(20)19-5-3-18(24)4-6-19/h3-8,10-11,17H,9,12-15H2,1-2H3,(H,26,30)
• InChIKey: XHMUPGABIBCXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.584209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6581945
• LogD (pH = 7.4): 2.7684276
• Log P: 2.7700894
• 摩尔折射率: 134.228 cm^3
• 极化性: 47.554058 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -6.13
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7