N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 588688
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-24-7-8-26-16(12-24)9-17(23-26)19(27)25(2)11-14-10-21-22-18(14)13-3-5-15(20)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: ZQKCKRTZHYRUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N,5-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.03

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.587638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0255729
• LogD (pH = 7.4): 1.5021762
• Log P: 1.5134071
• 摩尔折射率: 113.4425 cm^3
• 极化性: 38.73916 Å^3
• 极化表面积: 70.05 Å^2