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

• ChemBase编号: 649762
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CCc1nnc(o1)CCc1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-15-13-17(3)26(25-15)14-16(2)22-19(27)10-12-21-24-23-20(28-21)11-9-18-7-5-4-6-8-18/h4-8,13,16H,9-12,14H2,1-3H3,(H,22,27)
• InChIKey: KGPWBABTFHHXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.895835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6954451
• LogD (pH = 7.4): 1.6983697
• Log P: 1.6984072
• 摩尔折射率: 119.9525 cm^3
• 极化性: 40.751404 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -5.65
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9