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

• ChemBase编号: 545460
• 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(n3nccc3)ccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)9-10-23-14-16(12-18(23)25)19(26)20-13-15-5-3-6-17(11-15)24-8-4-7-21-24/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,20,26)
• InChIKey: STAPQPIBODDIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5863442
• LogD (pH = 7.4): -0.830974
• Log P: 0.26838833
• 摩尔折射率: 100.9528 cm^3
• 极化性: 39.030853 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

Provided by Chembridge

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