3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)formamido]-N-(4-methylphenyl)propanamide

• ChemBase编号: 552639
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O2/c1-4-21-13(3)15(11-19-21)17(23)18-10-9-16(22)20-14-7-5-12(2)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)(H,20,22)
• InChIKey: WSKUPDMHIMHEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)formamido]-N-(4-methylphenyl)propanamide
• IUPAC传统名: 3-[(1-ethyl-5-methylpyrazol-4-yl)formamido]-N-(4-methylphenyl)propanamide
• 别名: 1-ethyl-5-methyl-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.691738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6944661
• LogD (pH = 7.4): 1.6945101
• Log P: 1.6945108
• 摩尔折射率: 102.9373 cm^3
• 极化性: 33.431084 Å^3
• 极化表面积: 76.02 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: -3.06
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6