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

• ChemBase编号: 399722
• 分子式: C20H18F2N4OS
• 平均质量: 400.4449264
• 单一同位素质量: 400.11693866
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NCc1nnc(n1C)SCc1ccc(cc1)F)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C20H18F2N4OS/c1-26-18(12-23-19(27)10-7-14-3-2-4-17(22)11-14)24-25-20(26)28-13-15-5-8-16(21)9-6-15/h2-11H,12-13H2,1H3,(H,23,27)/b10-7+
• InChIKey: RUFROMDPNUHMEJ-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7137504
• LogD (pH = 7.4): 3.7137794
• Log P: 3.71378
• 摩尔折射率: 109.1129 cm^3
• 极化性: 39.884125 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -7.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7