1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 747229
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1c[nH]cn1)CC(C)C
• InChI: InChI=1S/C15H23N5O/c1-4-20-14(8-13(19-20)7-11(2)3)15(21)17-6-5-12-9-16-10-18-12/h8-11H,4-7H2,1-3H3,(H,16,18)(H,17,21)
• InChIKey: DNAHRXBCJAHJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.081541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45103213
• LogD (pH = 7.4): 1.1881853
• Log P: 1.2402128
• 摩尔折射率: 93.6752 cm^3
• 极化性: 30.966211 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: 0.65
• LOG S: -1.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7