N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-propylpyrrolidine-1-carboxamide

• ChemBase编号: 515131
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1C(CCC1)CCC
• Canonical SMILES: CCCC1CCCN1C(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C15H26N4O/c1-5-7-13-8-6-9-18(13)15(20)16-14-10-12(4)17-19(14)11(2)3/h10-11,13H,5-9H2,1-4H3,(H,16,20)
• InChIKey: FXINXSQTAZHWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-propylpyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-isopropyl-5-methylpyrazol-3-yl)-2-propylpyrrolidine-1-carboxamide
• 别名: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-2-propylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.195644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5356233
• LogD (pH = 7.4): 2.5361235
• Log P: 2.5361304
• 摩尔折射率: 92.3915 cm^3
• 极化性: 30.681875 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4