5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 711652
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c12c(noc1CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H23FN4O/c1-20(2,3)18-10-15(22-23-18)11-25-8-7-17-16(12-25)19(24-26-17)13-5-4-6-14(21)9-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,23)
• InChIKey: JHQDCIWSHPMSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2H-pyrazole
• 别名: 5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.914928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.894143
• LogD (pH = 7.4): 3.7277977
• Log P: 3.7613401
• 摩尔折射率: 100.642 cm^3
• 极化性: 38.679424 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.77
• LOG S: -3.14
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4