1-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 675533
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCc1ccc(cc1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)18-13-19(24(3)23-18)20(26)22-14-16-7-9-17(10-8-16)21(27)25-11-5-4-6-12-25/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,22,26)
• InChIKey: BKFGOHRGCNLQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[4-(1-piperidinylcarbonyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.372287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.643071
• LogD (pH = 7.4): 2.6431463
• Log P: 2.6431472
• 摩尔折射率: 118.2333 cm^3
• 极化性: 39.927994 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5