2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 471600
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12nc(cc1CNCC2)CNC(=O)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N5O2/c25-18(21-10-16-9-17-11-20-6-7-24(17)22-16)13-23-12-15(8-19(23)26)14-4-2-1-3-5-14/h1-5,9,15,20H,6-8,10-13H2,(H,21,25)
• InChIKey: WGEIOGSRCUNREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.614068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5167465
• LogD (pH = 7.4): -0.8484194
• Log P: -0.42180958
• 摩尔折射率: 108.675 cm^3
• 极化性: 37.554802 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5