N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 826764
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)C(n1cccn1)CC)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-4-16-14(3)18(24(22-16)15-10-7-6-8-11-15)21-19(25)17(5-2)23-13-9-12-20-23/h6-13,17H,4-5H2,1-3H3,(H,21,25)
• InChIKey: NEXNVBMPCHHBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-(pyrazol-1-yl)butanamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.14759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.924826
• LogD (pH = 7.4): 3.9251103
• Log P: 3.9251146
• 摩尔折射率: 110.2158 cm^3
• 极化性: 37.738697 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.88
• LOG S: -4.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6