1-tert-butyl-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 484225
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)C1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-13-10-16(23(21-13)15-8-6-5-7-9-15)20-18(25)14-11-17(24)22(12-14)19(2,3)4/h10,14-15H,5-9,11-12H2,1-4H3,(H,20,25)
• InChIKey: ANMRAKUNRMCOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.388529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9581726
• LogD (pH = 7.4): 1.9587641
• Log P: 1.9587721
• 摩尔折射率: 109.0858 cm^3
• 极化性: 37.40276 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.33
• LOG S: -4.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4