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

• ChemBase编号: 818117
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C22H24N4OS/c1-4-12-26-20(14-23-21(27)19-10-8-16(2)9-11-19)24-25-22(26)28-15-18-7-5-6-17(3)13-18/h4-11,13H,1,12,14-15H2,2-3H3,(H,23,27)
• InChIKey: GPCXBVAULWLRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-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: 4-methyl-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)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.051161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6811852
• LogD (pH = 7.4): 4.6812105
• Log P: 4.681211
• 摩尔折射率: 118.1795 cm^3
• 极化性: 43.849773 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: 3.34
• LOG S: -7.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8