4-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 411577
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-13-15(14-9-5-3-6-10-14)22-23-16(13)17(24)21-19(18(25)20-2)11-7-4-8-12-19/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: ODFRGPUMOZDGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: 4-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.761024
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7403588
• LogD (pH = 7.4): 2.740194
• Log P: 2.7403789
• 摩尔折射率: 97.2609 cm^3
• 极化性: 37.899853 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4