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

• ChemBase编号: 362489
• 分子式: C22H21F3N4O2S
• 平均质量: 462.4879496
• 单一同位素质量: 462.13373159
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CC1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C22H21F3N4O2S/c23-22(24,25)16-5-4-6-17(13-16)29-19(14-26-20(30)15-9-10-15)27-28-21(29)32-12-11-31-18-7-2-1-3-8-18/h1-8,13,15H,9-12,14H2,(H,26,30)
• InChIKey: PMKWCHXYMFIODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1482015
• LogD (pH = 7.4): 4.1481924
• Log P: 4.1482162
• 摩尔折射率: 127.8273 cm^3
• 极化性: 44.27885 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -7.0
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9