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

• ChemBase编号: 460602
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CN(C(=O)C1)CCN(C)C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cc(nn1C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11-7-13(19(4)17-11)9-16-15(22)12-8-14(21)20(10-12)6-5-18(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,16,22)
• InChIKey: SFFYDISEDPULNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1937222
• LogD (pH = 7.4): -2.437571
• Log P: -1.3381988
• 摩尔折射率: 95.9635 cm^3
• 极化性: 32.314625 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -1.47
• LOG S: -1.5
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6