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

• ChemBase编号: 627308
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H23N5O/c1-5-12-11(8-17-19-12)14(21)18-13(15(2,3)4)9-20-7-6-16-10-20/h6-8,10,13H,5,9H2,1-4H3,(H,17,19)(H,18,21)
• InChIKey: LNHCFNXITXJXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-ethyl-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.640971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2410432
• LogD (pH = 7.4): 1.7053679
• Log P: 1.7726502
• 摩尔折射率: 82.6919 cm^3
• 极化性: 31.044811 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6