1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 664393
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C1(C(=O)N(Cc2n[nH]cc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1n[nH]cc1)C)C
• InChI: InChI=1S/C14H23N5O2/c1-17(2)6-7-19-9-11(8-13(19)20)14(21)18(3)10-12-4-5-15-16-12/h4-5,11H,6-10H2,1-3H3,(H,15,16)
• InChIKey: TYJRYNGBOUKIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.062832
• LogD (pH = 7.4): -2.3074605
• Log P: -1.2080982
• 摩尔折射率: 80.653 cm^3
• 极化性: 30.636703 Å^3
• 极化表面积: 72.54 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: -1.49
• LOG S: -1.38
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6