N-(1-benzyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 388135
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC1CC(=O)N(C1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)NC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-8-14(12-22(17)11-13-4-2-1-3-5-13)20-18(25)16-9-15-10-19-6-7-23(15)21-16/h1-5,9,14,19H,6-8,10-12H2,(H,20,25)
• InChIKey: HRLFIGROSKFTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(1-benzyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(1-benzyl-5-oxopyrrolidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.144138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5729189
• LogD (pH = 7.4): -0.08133128
• Log P: 0.13621837
• 摩尔折射率: 104.4344 cm^3
• 极化性: 35.515358 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4