5-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-ethyl-4-methyl-1,3-oxazole

• ChemBase编号: 846569
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C2CCCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-16-20-12(2)18(25-16)19(24)23-10-9-15-14(11-23)17(22-21-15)13-7-5-4-6-8-13/h13H,3-11H2,1-2H3,(H,21,22)
• InChIKey: RRUYWFHCFZGWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-ethyl-4-methyl-1,3-oxazole
• IUPAC传统名: 5-{3-cyclohexyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-ethyl-4-methyl-1,3-oxazole
• 别名: 3-cyclohexyl-5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.092387
• LogD (pH = 7.4): 2.0928137
• Log P: 2.0928192
• 摩尔折射率: 96.567 cm^3
• 极化性: 35.978886 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: 2.48
• LOG S: -3.81
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3