1-ethyl-N-(1H-imidazol-2-ylmethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 833958
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1ncc[nH]1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ncc[nH]1)CC(C)C
• InChI: InChI=1S/C14H21N5O/c1-4-19-12(8-11(18-19)7-10(2)3)14(20)17-9-13-15-5-6-16-13/h5-6,8,10H,4,7,9H2,1-3H3,(H,15,16)(H,17,20)
• InChIKey: TWHMYCXILACTDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.604988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36152738
• LogD (pH = 7.4): 0.9698716
• Log P: 0.9948946
• 摩尔折射率: 88.825 cm^3
• 极化性: 29.128841 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: 0.56
• LOG S: -1.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6