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

• ChemBase编号: 718162
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1CNC(=O)CC)SCc1ccncc1)CC(C)C
• Canonical SMILES: CCC(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C16H23N5OS/c1-4-15(22)18-9-14-19-20-16(21(14)10-12(2)3)23-11-13-5-7-17-8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,18,22)
• InChIKey: KKCNEQIKZWPILT-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}propanamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.22385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6842026
• LogD (pH = 7.4): 1.7944506
• Log P: 1.7961106
• 摩尔折射率: 94.4781 cm^3
• 极化性: 35.734303 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6