N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 593063
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1c[nH]nc1)C)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C14H22N4O2/c1-14(2,3)18-9-10(5-12(18)19)8-17(4)13(20)11-6-15-16-7-11/h6-7,10H,5,8-9H2,1-4H3,(H,15,16)
• InChIKey: DJMBINRLJPEBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9796505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23815675
• LogD (pH = 7.4): -0.23925683
• Log P: -0.23812334
• 摩尔折射率: 77.6176 cm^3
• 极化性: 28.90527 Å^3
• 极化表面积: 69.3 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: -0.41
• LOG S: -2.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4