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

• ChemBase编号: 326475
• 分子式: C26H29FN4O2S
• 平均质量: 480.5974632
• 单一同位素质量: 480.19952541
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C26H29FN4O2S/c1-33-23-14-7-19(8-15-23)9-16-25(32)28-17-24-29-30-26(34-18-20-5-3-2-4-6-20)31(24)22-12-10-21(27)11-13-22/h7-16,20H,2-6,17-18H2,1H3,(H,28,32)/b16-9+
• InChIKey: XYIBXUXCWIDQGV-CXUHLZMHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.46116
• LogD (pH = 7.4): 5.461175
• Log P: 5.4611754
• 摩尔折射率: 146.589 cm^3
• 极化性: 51.93183 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.34
• LOG S: -8.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8