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

• ChemBase编号: 789711
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccncc1)CC(C)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C18H25N5OS/c1-4-5-6-17(24)20-11-16-21-22-18(23(16)12-14(2)3)25-13-15-7-9-19-10-8-15/h4,7-10,14H,1,5-6,11-13H2,2-3H3,(H,20,24)
• InChIKey: UMUXJPJCTQCKDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2693517
• LogD (pH = 7.4): 2.3796
• Log P: 2.38126
• 摩尔折射率: 103.7242 cm^3
• 极化性: 39.17037 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: 0.75
• LOG S: -4.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9