N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-3-acetamidopyrrolidine-1-carboxamide

• ChemBase编号: 673655
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-14(26)22-16-10-11-24(13-16)19(27)23-18-17(15-8-6-5-7-9-15)12-21-25(18)20(2,3)4/h5-9,12,16H,10-11,13H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: OSTVIFFLWAWHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-3-acetamidopyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-tert-butyl-4-phenylpyrazol-3-yl)-3-acetamidopyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.011166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5131379
• LogD (pH = 7.4): 1.5131621
• Log P: 1.5131636
• 摩尔折射率: 116.4498 cm^3
• 极化性: 41.07523 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4