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

• ChemBase编号: 672546
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: c12c(noc1CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1cc(ccc1F)c1noc2c1CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H22F2N4O/c1-20(2,3)18-9-13(23-24-18)10-26-7-6-17-14(11-26)19(25-27-17)12-4-5-15(21)16(22)8-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,23,24)
• InChIKey: RLXGXKXULLOZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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): 3.135243
• LogD (pH = 7.4): 3.8781507
• Log P: 3.904042
• 摩尔折射率: 100.8584 cm^3
• 极化性: 38.35421 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: 2.62
• LOG S: -3.15
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4