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

• ChemBase编号: 397011
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-12(2)17-21-18(26-23-17)15-9-6-10-24(15)19(25)14-11-20-22-16(14)13-7-4-3-5-8-13/h11-13,15H,3-10H2,1-2H3,(H,20,22)
• InChIKey: XFFNPTCCUNUHFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.132586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6657982
• LogD (pH = 7.4): 3.6658278
• Log P: 3.6659088
• 摩尔折射率: 100.0787 cm^3
• 极化性: 37.0417 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.43
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4