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

• ChemBase编号: 552354
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCCc1ccccc1)CC(C)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C20H28N4OS/c1-4-5-11-19(25)21-14-18-22-23-20(24(18)15-16(2)3)26-13-12-17-9-7-6-8-10-17/h4,6-10,16H,1,5,11-15H2,2-3H3,(H,21,25)
• InChIKey: HHGGJBLKGRRFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• 别名: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 13.552549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8875647
• LogD (pH = 7.4): 3.887593
• Log P: 3.8875935
• 摩尔折射率: 110.6361 cm^3
• 极化性: 41.83621 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10