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

• ChemBase编号: 371658
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)15-11-17(23(5)22-15)19(25)20-9-8-18(24)21-16-10-13(3)6-7-14(16)4/h6-7,10-12H,8-9H2,1-5H3,(H,20,25)(H,21,24)
• InChIKey: GONLVKURIFKWJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9463794
• LogD (pH = 7.4): 2.9464552
• Log P: 2.9464564
• 摩尔折射率: 111.7506 cm^3
• 极化性: 37.031437 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: 2.42
• LOG S: -3.76
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6