4-[3-(2-cyclohexylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-ethyl-1,3-oxazole

• ChemBase编号: 716246
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCC3CCCCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)c(CCC1CCCCC1)n[nH]2
• InChI: InChI=1S/C20H28N4O2/c1-2-18-19(21-13-26-18)20(25)24-11-10-17-15(12-24)16(22-23-17)9-8-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3,(H,22,23)
• InChIKey: DRPCIPUYUXQKFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9583678
• LogD (pH = 7.4): 2.958944
• Log P: 2.9589515
• 摩尔折射率: 101.5082 cm^3
• 极化性: 37.89039 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.58
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5