N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463933
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C16H24N6O2/c1-12(2)8-21-11-17-6-13(21)7-18-16(23)15-10-22(20-19-15)9-14-4-3-5-24-14/h6,10-12,14H,3-5,7-9H2,1-2H3,(H,18,23)
• InChIKey: SYDHEVHYQUVYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4177065
• LogD (pH = 7.4): 0.860426
• Log P: 0.8929692
• 摩尔折射率: 101.262 cm^3
• 极化性: 33.78845 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.36
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7