5-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 717229
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H27N5O3/c1-5-25-10-9-23-15(11-13(4)20-23)18(24)22-8-6-7-14(22)17-19-16(12(2)3)21-26-17/h11-12,14H,5-10H2,1-4H3
• InChIKey: KBAUIOPYNGSFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8318223
• LogD (pH = 7.4): 1.8319254
• Log P: 1.8319267
• 摩尔折射率: 109.7621 cm^3
• 极化性: 36.577488 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.82
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7