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

• ChemBase编号: 707562
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cnccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-20(9-8-16-5-4-10-22-14-16)25-11-12-26-18(15-25)13-19(24-26)21(28)23-17-6-2-1-3-7-17/h1-7,10,13-14H,8-9,11-12,15H2,(H,23,28)
• InChIKey: OGFBISPEXVJGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5484085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7649322
• LogD (pH = 7.4): 1.8555192
• Log P: 1.8568443
• 摩尔折射率: 118.0113 cm^3
• 极化性: 39.98144 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.57
• LOG S: -1.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5