N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 544794
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)13-18-14-20(25(3)24-18)21(26)23-15-22(11-5-6-12-22)17-7-9-19(27-4)10-8-17/h7-10,14,16H,5-6,11-13,15H2,1-4H3,(H,23,26)
• InChIKey: FRWZLXWKRCLADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.430772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9826772
• LogD (pH = 7.4): 3.9827642
• Log P: 3.9827652
• 摩尔折射率: 119.2823 cm^3
• 极化性: 41.452168 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.28
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7