3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 485807
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-13(2)18-11-16(23-26-18)17-9-6-10-24(17)20(25)15-12-21-22-19(15)14-7-4-3-5-8-14/h11-14,17H,3-10H2,1-2H3,(H,21,22)
• InChIKey: GRQDWBUULANGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-5-isopropyl-1,2-oxazole
• 别名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-5-isopropylisoxazole

理论计算性质

JChem

• Acid pKa: 11.1439295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.695484
• LogD (pH = 7.4): 3.695516
• Log P: 3.6955953
• 摩尔折射率: 101.3749 cm^3
• 极化性: 37.891064 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4