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

• ChemBase编号: 650783
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)/C=C/c1cc(F)ccc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4OS/c1-15-7-4-5-9-18(15)14-29-22-26-25-21(27(22)3)16(2)24-20(28)12-11-17-8-6-10-19(23)13-17/h4-13,16H,14H2,1-3H3,(H,24,28)/b12-11+
• InChIKey: LVABYDMHVVZJID-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.423542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.653238
• LogD (pH = 7.4): 4.6532626
• Log P: 4.6532636
• 摩尔折射率: 118.4316 cm^3
• 极化性: 43.7871 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: 3.21
• LOG S: -7.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7