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

• ChemBase编号: 364003
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c1(nnn(c1)Cc1oc(C(=O)NC)cc1)c1n(ccn1)C
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C13H14N6O2/c1-14-13(20)11-4-3-9(21-11)7-19-8-10(16-17-19)12-15-5-6-18(12)2/h3-6,8H,7H2,1-2H3,(H,14,20)
• InChIKey: YAVLNJBAEOGBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24635737
• LogD (pH = 7.4): 0.31414244
• Log P: 0.3150939
• 摩尔折射率: 96.7556 cm^3
• 极化性: 28.088217 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.38
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4