N-[4-(pyridin-2-yl)butyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 723301
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H19N5O2S/c23-16(19-10-4-2-6-13-5-1-3-9-18-13)15-8-7-14(24-15)11-25-17-20-12-21-22-17/h1,3,5,7-9,12H,2,4,6,10-11H2,(H,19,23)(H,20,21,22)
• InChIKey: NCGIWKKBIDMUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-2-yl)butyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[4-(pyridin-2-yl)butyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(4-pyridin-2-ylbutyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.8585205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9408731
• LogD (pH = 7.4): 1.2412055
• Log P: 1.2846583
• 摩尔折射率: 98.5094 cm^3
• 极化性: 36.49394 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.15
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9