4-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethylpyrrolidin-2-one

• ChemBase编号: 773400
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(C2CN(C(=O)C2)CC)onc1c1ccc(n2c(cc(n2)C)N)cc1
• Canonical SMILES: CCN1CC(CC1=O)c1onc(n1)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C18H20N6O2/c1-3-23-10-13(9-16(23)25)18-20-17(22-26-18)12-4-6-14(7-5-12)24-15(19)8-11(2)21-24/h4-8,13H,3,9-10,19H2,1-2H3
• InChIKey: HTLCXGJMBFFSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-{3-[4-(5-amino-3-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethylpyrrolidin-2-one
• 别名: 4-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3531984
• LogD (pH = 7.4): 1.3648462
• Log P: 1.3649967
• 摩尔折射率: 108.7782 cm^3
• 极化性: 37.22175 Å^3
• 极化表面积: 103.07 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: 1.78
• LOG S: -3.29
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4