5-methyl-4-{5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-phenyl-1,2-oxazole

• ChemBase编号: 359072
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2c(noc2C)c2ccccc2)c2c([nH]n1)CCN(C2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-14-19(20(25-28-14)16-6-4-3-5-7-16)21-17-13-27(9-8-18(17)23-24-21)12-15-10-22-26(2)11-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: XXHQMJDHPQDCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-methyl-4-{5-[(1-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-phenyl-1,2-oxazole
• 别名: 3-(5-methyl-3-phenyl-4-isoxazolyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.248019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7703637
• LogD (pH = 7.4): 2.3952603
• Log P: 2.732606
• 摩尔折射率: 121.2217 cm^3
• 极化性: 43.066116 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.45
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4