N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 772713
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(Cn1cncc1)C(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(C(C)C)Cn1cncc1
• InChI: InChI=1S/C15H23N5O/c1-4-5-12-8-13(19-18-12)15(21)17-14(11(2)3)9-20-7-6-16-10-20/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: BAPSMJLWHKKILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.793433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.227616
• LogD (pH = 7.4): 1.6904212
• Log P: 1.7592192
• 摩尔折射率: 82.7723 cm^3
• 极化性: 31.046143 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.61
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7