N-(2-fluoro-4-methylphenyl)-2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)acetamide

• ChemBase编号: 545561
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C17H16FN5O2/c1-10-3-4-14(13(18)7-10)22-16(24)9-20-17(25)12-8-19-15-5-6-21-23(15)11(12)2/h3-8H,9H2,1-2H3,(H,20,25)(H,22,24)
• InChIKey: XSECCYBMIAWRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.678654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4952203
• LogD (pH = 7.4): 1.4952366
• Log P: 1.4952588
• 摩尔折射率: 102.5179 cm^3
• 极化性: 32.977867 Å^3
• 极化表面积: 88.39 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: 2
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4