N-{4-methyl-2-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}cyclohexanecarboxamide

• ChemBase编号: 828319
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1c(NC(=O)C2CCCCC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)Cc1c(C)[nH][nH]c1=O)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-12-8-9-16(22-19(26)14-6-4-3-5-7-14)17(10-12)21-18(25)11-15-13(2)23-24-20(15)27/h8-10,14H,3-7,11H2,1-2H3,(H,21,25)(H,22,26)(H2,23,24,27)
• InChIKey: MBCGIONDXQRFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-2-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}cyclohexanecarboxamide
• IUPAC传统名: N-{4-methyl-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamido]phenyl}cyclohexanecarboxamide
• 别名: N-(4-methyl-2-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]amino}phenyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.918607
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.212502
• LogD (pH = 7.4): 2.1069067
• Log P: 2.2140565
• 摩尔折射率: 117.4679 cm^3
• 极化性: 39.0916 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 5