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

• ChemBase编号: 705182
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)10-11-24-14-18(12-19(24)26)20(27)21-13-16-6-3-4-7-17(16)15-25-9-5-8-22-25/h3-9,18H,10-15H2,1-2H3,(H,21,27)
• InChIKey: SBWLQDAQFOZUEV-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-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.433566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5198958
• LogD (pH = 7.4): -0.76446015
• Log P: 0.334903
• 摩尔折射率: 116.1071 cm^3
• 极化性: 40.11986 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8