2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 395995
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: n12nc(cc1CNCC2)CNC(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN6O2/c18-11-1-2-14-15(5-11)22-16(21-14)9-26-10-17(25)20-7-12-6-13-8-19-3-4-24(13)23-12/h1-2,5-6,19H,3-4,7-10H2,(H,20,25)(H,21,22)
• InChIKey: XIXNSTMNWUTEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.234369
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3815289
• LogD (pH = 7.4): -0.6411778
• Log P: -0.21350405
• 摩尔折射率: 103.0328 cm^3
• 极化性: 36.239803 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.92
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6