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

• ChemBase编号: 416810
• 分子式: C17H16Cl2N4O
• 平均质量: 363.24114
• 单一同位素质量: 362.07011651
• SMILES: c12c(noc1CCN(C2)CCn1ncc(c1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CCn1ncc(c1)Cl)CC2
• InChI: InChI=1S/C17H16Cl2N4O/c18-13-3-1-12(2-4-13)17-15-11-22(6-5-16(15)24-21-17)7-8-23-10-14(19)9-20-23/h1-4,9-10H,5-8,11H2
• InChIKey: CHPVSOKJFYDRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-{2-[3-(4-chlorophenyl)-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-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrazole
• 别名: 3-(4-chlorophenyl)-5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-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): 1.931337
• LogD (pH = 7.4): 3.3231902
• Log P: 3.481122
• 摩尔折射率: 106.7064 cm^3
• 极化性: 37.28117 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: 3.36
• LOG S: -3.71
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4