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

• ChemBase编号: 604024
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4OS/c1-3-4-13-21(28)24-14-20-25-26-22(27(20)19-12-8-5-9-16(19)2)29-15-17-10-6-7-11-18(17)23/h3,5-12H,1,4,13-15H2,2H3,(H,24,28)
• InChIKey: HNZYPSWVPFNOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.881703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1300397
• LogD (pH = 7.4): 5.130052
• Log P: 5.1300535
• 摩尔折射率: 132.0798 cm^3
• 极化性: 46.682354 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9