1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 473524
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(n[nH]c2)c2ccc(cc2)F)ccn1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18FN7/c20-15-3-1-13(2-4-15)18-14(10-23-24-18)12-26-7-6-22-19(26)17-9-16-11-21-5-8-27(16)25-17/h1-4,6-7,9-10,21H,5,8,11-12H2,(H,23,24)
• InChIKey: RZXBLZQCYXEZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05315263
• LogD (pH = 7.4): 1.8600484
• Log P: 2.4281921
• 摩尔折射率: 121.9796 cm^3
• 极化性: 39.22256 Å^3
• 极化表面积: 76.35 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: 0.11
• LOG S: -2.25
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4