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

• ChemBase编号: 409734
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)onc1c1ccc(n2c(cc(n2)C)N)cc1
• Canonical SMILES: CC(N1CC(CC1=O)c1onc(n1)c1ccc(cc1)n1nc(cc1N)C)C
• InChI: InChI=1S/C19H22N6O2/c1-11(2)24-10-14(9-17(24)26)19-21-18(23-27-19)13-4-6-15(7-5-13)25-16(20)8-12(3)22-25/h4-8,11,14H,9-10,20H2,1-3H3
• InChIKey: CNXIKKNXXPRSKE-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-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-[4-(5-amino-3-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-isopropylpyrrolidin-2-one
• 别名: 4-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7636929
• LogD (pH = 7.4): 1.7753407
• Log P: 1.7754912
• 摩尔折射率: 113.197 cm^3
• 极化性: 39.060356 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: 2.13
• LOG S: -3.69
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4