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

• ChemBase编号: 478886
• 分子式: C22H23F3N4O2S
• 平均质量: 464.5038296
• 单一同位素质量: 464.14938166
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C(C)C)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C22H23F3N4O2S/c1-15(2)20(30)26-14-19-27-28-21(32-12-11-31-18-9-4-3-5-10-18)29(19)17-8-6-7-16(13-17)22(23,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)
• InChIKey: QFBQMMQCMFBQKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6119275
• LogD (pH = 7.4): 4.6119227
• Log P: 4.6119423
• 摩尔折射率: 129.6295 cm^3
• 极化性: 44.989487 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: 3.5
• LOG S: -6.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8