N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

• ChemBase编号: 363987
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CCc2nc(on2)C2CC2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-12-14(2)25(22-13)17-8-6-16(7-9-17)20(26)24(3)11-10-18-21-19(27-23-18)15-4-5-15/h6-9,12,15H,4-5,10-11H2,1-3H3
• InChIKey: RCEWDWXDQMLNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7029283
• LogD (pH = 7.4): 2.704226
• Log P: 2.7042427
• 摩尔折射率: 104.3114 cm^3
• 极化性: 38.714363 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6