1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 564433
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c(onc1C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H19ClN4O2/c1-11-15(12(2)26-23-11)9-18(25)24-8-7-17-16(10-24)19(22-21-17)13-3-5-14(20)6-4-13/h3-6H,7-10H2,1-2H3,(H,21,22)
• InChIKey: INKCVUOVTQCPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 3-(4-chlorophenyl)-5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3437061
• LogD (pH = 7.4): 2.3438444
• Log P: 2.343846
• 摩尔折射率: 101.3309 cm^3
• 极化性: 38.738277 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.31
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3