N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 396625
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CCc1nnc(o1)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N5O3/c1-15-13-17(3)27(26-15)14-16(2)23-20(28)10-12-22-25-24-21(30-22)11-9-18-7-5-6-8-19(18)29-4/h5-8,13,16H,9-12,14H2,1-4H3,(H,23,28)
• InChIKey: BKXMJDQEJMGUGL-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-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.808575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5377737
• LogD (pH = 7.4): 1.5406984
• Log P: 1.5407358
• 摩尔折射率: 126.4157 cm^3
• 极化性: 43.284477 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -5.66
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9