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

• ChemBase编号: 480983
• 分子式: C17H15ClF2N4O
• 平均质量: 364.7770064
• 单一同位素质量: 364.09024524
• SMILES: c12c(noc1CCN(C2)Cc1c(c(n[nH]1)C)Cl)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H15ClF2N4O/c1-9-16(18)14(22-21-9)8-24-5-4-15-11(7-24)17(23-25-15)10-2-3-12(19)13(20)6-10/h2-3,6H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: CWPQFSYRHKIAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4718285
• LogD (pH = 7.4): 2.9995885
• Log P: 3.0129287
• 摩尔折射率: 92.111 cm^3
• 极化性: 34.81171 Å^3
• 极化表面积: 57.95 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: 2.33
• LOG S: -2.84
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3