(2E)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide

• ChemBase编号: 837648
• 分子式: C22H22F2N4O2S
• 平均质量: 444.4974864
• 单一同位素质量: 444.1431534
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)/C=C/c1cc(F)ccc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCCOc1ccc(cc1)F)C)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C22H22F2N4O2S/c1-15(25-20(29)11-6-16-4-3-5-18(24)14-16)21-26-27-22(28(21)2)31-13-12-30-19-9-7-17(23)8-10-19/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)/b11-6+
• InChIKey: SQROSRJZQXGQIV-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
• 别名: (2E)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.068468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0461864
• LogD (pH = 7.4): 4.0462117
• Log P: 4.046213
• 摩尔折射率: 119.7004 cm^3
• 极化性: 44.261955 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -7.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9