2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 341365
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c(c1C)CC(=O)N1C(c2nonc2C)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-13-17(15(3)25(21-13)16-8-5-4-6-9-16)12-19(26)24-11-7-10-18(24)20-14(2)22-27-23-20/h4-6,8-9,18H,7,10-12H2,1-3H3
• InChIKey: BOCFJRMDPBSRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 3-{1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-pyrrolidinyl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8111662
• LogD (pH = 7.4): 1.8120564
• Log P: 1.8120679
• 摩尔折射率: 103.4229 cm^3
• 极化性: 38.929688 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4