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

• ChemBase编号: 838189
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-18(15-8-4-2-5-9-15)23-24-19(14)20(26)21-13-12-17(25)22-16-10-6-3-7-11-16/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: LWPDONYXQMCMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(4-methyl-5-phenyl-2H-pyrazol-3-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.8246
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7492244
• LogD (pH = 7.4): 2.7490847
• Log P: 2.7492445
• 摩尔折射率: 101.9205 cm^3
• 极化性: 39.742462 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: 1.9
• LOG S: -3.41
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6