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

• ChemBase编号: 665797
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19FN6O/c19-14-3-1-13(2-4-14)18(26)22-7-9-24-8-6-21-17(24)16-11-15-12-20-5-10-25(15)23-16/h1-4,6,8,11,20H,5,7,9-10,12H2,(H,22,26)
• InChIKey: YLULMFMNMUIRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1377279
• LogD (pH = 7.4): 0.6742313
• Log P: 1.2424967
• 摩尔折射率: 116.9795 cm^3
• 极化性: 36.254795 Å^3
• 极化表面积: 76.77 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: 0.07
• LOG S: -3.15
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5