2-phenoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 599467
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H20N4O2/c25-20(22-13-15-12-16-14-21-10-11-24(16)23-15)18-8-4-5-9-19(18)26-17-6-2-1-3-7-17/h1-9,12,21H,10-11,13-14H2,(H,22,25)
• InChIKey: RXEROLZSUJGXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0064450162
• LogD (pH = 7.4): 1.6618783
• Log P: 2.0884795
• 摩尔折射率: 110.4242 cm^3
• 极化性: 37.967438 Å^3
• 极化表面积: 68.18 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: 1.85
• LOG S: -3.32
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5