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

• ChemBase编号: 472137
• 分子式: C25H23FN4OS2
• 平均质量: 478.6047232
• 单一同位素质量: 478.1297316
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)/C=C/c1sccc1)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C25H23FN4OS2/c1-30-24(28-29-25(30)33-17-19-10-5-6-12-21(19)26)22(16-18-8-3-2-4-9-18)27-23(31)14-13-20-11-7-15-32-20/h2-15,22H,16-17H2,1H3,(H,27,31)/b14-13+
• InChIKey: JYQHZPCAHIIUIP-BUHFOSPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.934336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.709025
• LogD (pH = 7.4): 5.7090483
• Log P: 5.7090497
• 摩尔折射率: 134.8993 cm^3
• 极化性: 50.274277 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -8.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9