N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 381598
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nn2c(c1)CN(CC2)C(C)C)C
• InChI: InChI=1S/C20H25FN6O/c1-13(2)26-8-9-27-15(12-26)11-18(24-27)20(28)25(3)7-6-19-22-16-5-4-14(21)10-17(16)23-19/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23)
• InChIKey: FBOXSPDOXVMDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-isopropyl-N-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-5-isopropyl-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8836582
• LogD (pH = 7.4): 1.9716041
• Log P: 2.011817
• 摩尔折射率: 116.8457 cm^3
• 极化性: 40.834324 Å^3
• 极化表面积: 70.05 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: 1.42
• LOG S: -3.21
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5