N-(2,5-dimethylphenyl)-3-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase编号: 611343
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-9-10-16(2)18(13-15)24-21(27)11-12-23-22(28)20-14-19(25-26(20)3)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: XDBAPSHKPQHTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[(2-methyl-5-phenylpyrazol-3-yl)formamido]propanamide
• 别名: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.149741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6046252
• LogD (pH = 7.4): 3.6046395
• Log P: 3.6046398
• 摩尔折射率: 122.7219 cm^3
• 极化性: 42.536953 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: 3.32
• LOG S: -4.78
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6