4-chloro-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 848285
• 分子式: C20H15ClN4O2
• 平均质量: 378.8117
• 单一同位素质量: 378.08835342
• SMILES: c12c(noc2CCN(C(=O)c2c(c[nH]n2)Cl)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H15ClN4O2/c21-16-10-22-23-19(16)20(26)25-9-8-17-15(11-25)18(24-27-17)14-7-3-5-12-4-1-2-6-13(12)14/h1-7,10H,8-9,11H2,(H,22,23)
• InChIKey: LVSMACAUXVJPLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.092979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4080648
• LogD (pH = 7.4): 3.4072032
• Log P: 3.4080763
• 摩尔折射率: 103.6165 cm^3
• 极化性: 40.70903 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.99
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2