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

• ChemBase编号: 843255
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CCC=C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C19H24N4OS/c1-4-6-10-18(24)20-13-17-21-22-19(23(17)11-5-2)25-14-16-9-7-8-15(3)12-16/h4-5,7-9,12H,1-2,6,10-11,13-14H2,3H3,(H,20,24)
• InChIKey: XJHRDWBLPZWZFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5992746
• LogD (pH = 7.4): 3.5992997
• Log P: 3.5993004
• 摩尔折射率: 106.3408 cm^3
• 极化性: 39.83164 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10