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

• ChemBase编号: 542257
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-11-3-4-12(2)14(9-11)20-17(23)7-8-19-18(24)16-10-15(21-22-16)13-5-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: SJMVPNDCWAZUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716559
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3589356
• LogD (pH = 7.4): 2.3570142
• Log P: 2.3590543
• 摩尔折射率: 94.7324 cm^3
• 极化性: 34.54937 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6