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

• ChemBase编号: 528127
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1n[nH]c(c1)C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11-7-13(17-16-11)10-19(4)15(22)12-8-14(21)20(9-12)6-5-18(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,16,17)
• InChIKey: UJDYBNMOUZLIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.863376
• LogD (pH = 7.4): -2.1079006
• Log P: -1.0085369
• 摩尔折射率: 85.8027 cm^3
• 极化性: 32.394596 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: -1.03
• LOG S: -1.87
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6