N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 443298
• 分子式: C22H27F3N4O2S
• 平均质量: 468.5355896
• 单一同位素质量: 468.18068178
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C22H27F3N4O2S/c23-22(24,25)16-8-4-9-17(12-16)29-19(13-26-20(30)15-6-2-1-3-7-15)27-28-21(29)32-14-18-10-5-11-31-18/h4,8-9,12,15,18H,1-3,5-7,10-11,13-14H2,(H,26,30)
• InChIKey: HAYTXZCTYPQABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.001812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.256447
• LogD (pH = 7.4): 4.2564516
• Log P: 4.2564616
• 摩尔折射率: 129.3328 cm^3
• 极化性: 45.04443 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.81
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7