2-{[(5-fluoro-2-methoxyphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 468522
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)F)OC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)F
• InChI: InChI=1S/C18H22FN5O3/c1-22(2)18(26)23-6-7-24-14(11-23)9-13(21-24)10-20-17(25)15-8-12(19)4-5-16(15)27-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,25)
• InChIKey: IYEXYKFKCFRLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-fluoro-2-methoxyphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(5-fluoro-2-methoxyphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(5-fluoro-2-methoxybenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.284537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29694414
• LogD (pH = 7.4): 0.29697093
• Log P: 0.2969718
• 摩尔折射率: 108.899 cm^3
• 极化性: 36.364365 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.65
• LOG S: -2.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4