1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 783584
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3nccc3)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)10-11-23-14-16(12-18(23)25)19(26)20-13-15-6-3-4-7-17(15)24-9-5-8-21-24/h3-9,16H,10-14H2,1-2H3,(H,20,26)
• InChIKey: KXOIFCQMPBMIRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.9528 cm^3
• 极化性: 39.03189 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.474915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.586344
• LogD (pH = 7.4): -0.830974
• Log P: 0.26838833

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.12