N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 668926
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H25N5O2/c1-10-13(11(2)18-17-10)8-16-15(22)12-7-14(21)20(9-12)6-5-19(3)4/h12H,5-9H2,1-4H3,(H,16,22)(H,17,18)
• InChIKey: LBPUCMZNKUNPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8956175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.039818
• LogD (pH = 7.4): -2.281712
• Log P: -1.1823146
• 摩尔折射率: 86.0197 cm^3
• 极化性: 32.31588 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.02
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6