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

• ChemBase编号: 832705
• 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)NCc2cc(n[nH]2)c2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-23(2)8-9-24-13-15(10-18(24)25)19(26)20-12-16-11-17(22-21-16)14-6-4-3-5-7-14/h3-7,11,15H,8-10,12-13H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: PUPSOYBIYUBDFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4149745
• LogD (pH = 7.4): -0.65953267
• Log P: 0.43983063
• 摩尔折射率: 100.9202 cm^3
• 极化性: 39.71005 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7