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

• ChemBase编号: 361905
• 分子式: C25H25F3N4O3S
• 平均质量: 518.5512096
• 单一同位素质量: 518.15994634
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C25H25F3N4O3S/c1-34-20-10-7-17(8-11-20)9-12-23(33)29-15-22-30-31-24(36-16-21-6-3-13-35-21)32(22)19-5-2-4-18(14-19)25(26,27)28/h2,4-5,7-12,14,21H,3,6,13,15-16H2,1H3,(H,29,33)/b12-9+
• InChIKey: RTDNUHPEJHNEQI-FMIVXFBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3447056
• LogD (pH = 7.4): 4.34472
• Log P: 4.34472
• 摩尔折射率: 145.01 cm^3
• 极化性: 50.31563 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -8.21
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8