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

• ChemBase编号: 346239
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2n(ccn2)CCC)cc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C15H18N6O2S/c1-2-6-21-7-5-16-13(21)8-17-14(22)12-4-3-11(23-12)9-24-15-18-10-19-20-15/h3-5,7,10H,2,6,8-9H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: FTAWZSZNRPEPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.898248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04302038
• LogD (pH = 7.4): 0.41900733
• Log P: 0.5083191
• 摩尔折射率: 93.5842 cm^3
• 极化性: 34.242256 Å^3
• 极化表面积: 101.63 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: 2
• Log P: 0.12
• LOG S: -3.14
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8