methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 543790
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H16FN5O3/c1-27-18(26)15-8-13-10-23(5-6-24(13)22-15)17(25)14-9-20-21-16(14)11-3-2-4-12(19)7-11/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)
• InChIKey: SYAGAVUKCRZHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.512816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8413094
• LogD (pH = 7.4): 1.8410039
• Log P: 1.8413365
• 摩尔折射率: 106.6756 cm^3
• 极化性: 36.278942 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4