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

• ChemBase编号: 407661
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N5O2/c1-11-15(21-24-20-11)14-8-5-9-22(14)17(23)13-10-18-19-16(13)12-6-3-2-4-7-12/h10,12,14H,2-9H2,1H3,(H,18,19)
• InChIKey: XOEQBSXUQJSYKF-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]-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
• 别名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• Acid pKa: 11.143589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9640983
• LogD (pH = 7.4): 1.9641297
• Log P: 1.9642088
• 摩尔折射率: 90.7497 cm^3
• 极化性: 33.381836 Å^3
• 极化表面积: 87.91 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: 1.47
• LOG S: -2.86
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3