3-(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 682930
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C(c2nonc2C)CCC1
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)25(21-13)12-16-6-4-7-17(11-16)20(26)24-9-5-8-18(24)19-15(3)22-27-23-19/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3
• InChIKey: KWUAQZVUBWYFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-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): 1.8956493
• LogD (pH = 7.4): 1.8983822
• Log P: 1.8984171
• 摩尔折射率: 114.5258 cm^3
• 极化性: 37.97585 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: 2.08
• LOG S: -3.64
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4