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

• ChemBase编号: 392113
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(noc1CCN(C2)Cc1[nH]nc(c1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O/c1-2-16-12-17(24-23-16)13-26-11-10-21-20(14-26)22(25-27-21)19-9-5-7-15-6-3-4-8-18(15)19/h3-9,12H,2,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: SRQWDTOCBZOMQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2856593
• LogD (pH = 7.4): 3.6624627
• Log P: 3.8134928
• 摩尔折射率: 107.9505 cm^3
• 极化性: 42.930607 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: 3.28
• LOG S: -3.61
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4