N-({5-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 852944
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(c(c1)Cl)OC)F)CC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-11(24)20-8-13-7-14-10-22(3-4-23(14)21-13)9-12-5-15(18)17(25-2)16(19)6-12/h5-7H,3-4,8-10H2,1-2H3,(H,20,24)
• InChIKey: XZCOSXUIHLVCQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11614852
• LogD (pH = 7.4): 1.334185
• Log P: 1.4306142
• 摩尔折射率: 104.9046 cm^3
• 极化性: 35.696583 Å^3
• 极化表面积: 59.39 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: -0.25
• LOG S: -2.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5