N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide

• ChemBase编号: 383732
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1[nH]cnc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cnc[nH]1)C)CC
• InChI: InChI=1S/C13H19N5O/c1-4-10(5-2)18-12(6-9(3)17-18)16-13(19)11-7-14-8-15-11/h6-8,10H,4-5H2,1-3H3,(H,14,15)(H,16,19)
• InChIKey: FOFFIFSNWOLBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-3H-imidazole-4-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.972939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2384353
• LogD (pH = 7.4): 1.3218789
• Log P: 1.3336108
• 摩尔折射率: 85.3874 cm^3
• 极化性: 27.474539 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5