N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 833572
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(NC(=O)C2CCCCC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1[nH]nc(c1)C)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-12-8-9-15(20-18(24)14-6-4-3-5-7-14)16(10-12)21-19(25)17-11-13(2)22-23-17/h8-11,14H,3-7H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: SHYRRRFIRWZPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-cyclohexaneamido-5-methylphenyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.565357
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.285182
• LogD (pH = 7.4): 3.2824335
• Log P: 3.2853198
• 摩尔折射率: 100.8543 cm^3
• 极化性: 36.643642 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: 3.56
• LOG S: -4.73
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4