N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 816655
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(onc1CC)CN(C(=O)CCc1n(ncc1)C)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)CCc1ccnn1C)C(C)C
• InChI: InChI=1S/C15H23N5O2/c1-5-13-17-14(22-18-13)10-20(11(2)3)15(21)7-6-12-8-9-16-19(12)4/h8-9,11H,5-7,10H2,1-4H3
• InChIKey: GLYQTSDMWXSRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4249806
• LogD (pH = 7.4): 1.4250983
• Log P: 1.4250998
• 摩尔折射率: 95.4915 cm^3
• 极化性: 31.347395 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.88
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7