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

• ChemBase编号: 753984
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCCn2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCCn1cncc1
• InChI: InChI=1S/C14H16N6O2S/c21-13(16-4-1-6-20-7-5-15-10-20)12-3-2-11(22-12)8-23-14-17-9-18-19-14/h2-3,5,7,9-10H,1,4,6,8H2,(H,16,21)(H,17,18,19)
• InChIKey: RJYKBGFCBJETIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85700345
• LogD (pH = 7.4): -0.6085844
• Log P: -0.30697024
• 摩尔折射率: 89.3264 cm^3
• 极化性: 32.492023 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: -0.5
• LOG S: -2.51
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8