1-ethyl-N-methyl-3-(2-methylpropyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 600981
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-5-26-20(13-17(24-26)11-15(2)3)21(27)25(4)14-18-12-19(23-22-18)16-9-7-6-8-10-16/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,22,23)
• InChIKey: UMMUDPYWXWGFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5209267
• LogD (pH = 7.4): 3.5211325
• Log P: 3.521135
• 摩尔折射率: 119.769 cm^3
• 极化性: 41.903393 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7