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

• ChemBase编号: 712092
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H23N5O2/c24-18(20-12-14-11-15-13-19-5-6-23(15)21-14)16-3-1-2-4-17(16)22-7-9-25-10-8-22/h1-4,11,19H,5-10,12-13H2,(H,20,24)
• InChIKey: YYPMEQQDSYSRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.099787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.617189
• LogD (pH = 7.4): 0.05113467
• Log P: 0.47773567
• 摩尔折射率: 107.6865 cm^3
• 极化性: 36.12341 Å^3
• 极化表面积: 71.42 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: -1.01
• LOG S: -2.14
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4