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

• ChemBase编号: 736068
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C21H23N5OS/c1-2-3-9-20(27)23-14-19-24-25-21(28-16-18-10-12-22-13-11-18)26(19)15-17-7-5-4-6-8-17/h2,4-8,10-13H,1,3,9,14-16H2,(H,23,27)
• InChIKey: PVAAXEXNBCWHAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7495236
• LogD (pH = 7.4): 2.85977
• Log P: 2.86143
• 摩尔折射率: 114.5926 cm^3
• 极化性: 43.23876 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10