2-fluoro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 724874
• 分子式: C21H21FN4OS
• 平均质量: 396.4810432
• 单一同位素质量: 396.14201053
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H21FN4OS/c1-3-11-26-19(13-23-20(27)17-9-4-5-10-18(17)22)24-25-21(26)28-14-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,23,27)
• InChIKey: WCELVYPRVGIKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.087595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.310466
• LogD (pH = 7.4): 4.3104906
• Log P: 4.3104916
• 摩尔折射率: 113.3547 cm^3
• 极化性: 41.74114 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8