N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545203
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-8-26-19(13-16(25-26)12-14(2)3)21(28)23-18-11-9-10-17(15(18)4)20(27)24-22(5,6)7/h9-11,13-14H,8,12H2,1-7H3,(H,23,28)(H,24,27)
• InChIKey: FFGQBTZZKFTMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.11213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9749417
• LogD (pH = 7.4): 3.9749894
• Log P: 3.9749908
• 摩尔折射率: 126.3109 cm^3
• 极化性: 42.604355 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.14
• LOG S: -4.68
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7