2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 637698
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)C(n1cccc1)(C)C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-15(22-19(25)20(3,4)23-12-8-9-13-23)18-14-21-24(16(18)2)17-10-6-5-7-11-17/h5-15H,1-4H3,(H,22,25)
• InChIKey: IRBWVUVCQYZNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-(pyrrol-1-yl)propanamide
• 别名: 2-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.932364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5993867
• LogD (pH = 7.4): 3.5994794
• Log P: 3.5994809
• 摩尔折射率: 100.267 cm^3
• 极化性: 38.7362 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.33
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5