N-(2-fluoro-4-methylphenyl)-2-{[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]formamido}acetamide

• ChemBase编号: 760217
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-12(2)24-6-7-25-14(11-24)9-17(23-25)19(27)21-10-18(26)22-16-5-4-13(3)8-15(16)20/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: CAEXFVIFSKVFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]formamido}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-({5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.681201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99421394
• LogD (pH = 7.4): 1.856564
• Log P: 1.8929371
• 摩尔折射率: 113.8026 cm^3
• 极化性: 37.69593 Å^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.21