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

• ChemBase编号: 583141
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c12c(noc1CCN(C2)CCn1ncc(c1)Cl)c1c2c(ccc1)cccc2
• Canonical SMILES: Clc1cnn(c1)CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19ClN4O/c22-16-12-23-26(13-16)11-10-25-9-8-20-19(14-25)21(24-27-20)18-7-3-5-15-4-1-2-6-17(15)18/h1-7,12-13H,8-11,14H2
• InChIKey: LYQBFUXMAZIHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0612335
• LogD (pH = 7.4): 3.6095185
• Log P: 3.8665543
• 摩尔折射率: 118.3518 cm^3
• 极化性: 42.92918 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 4.02
• LOG S: -4.39
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4