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

• ChemBase编号: 443575
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCc1nnc(o1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H29N5O3/c1-5-27-16(3)18(15(2)26-27)14-23-20(28)11-13-22-25-24-21(30-22)12-10-17-8-6-7-9-19(17)29-4/h6-9H,5,10-14H2,1-4H3,(H,23,28)
• InChIKey: OEZQIZNTHRSAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.777979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4017757
• LogD (pH = 7.4): 1.4036965
• Log P: 1.4037211
• 摩尔折射率: 127.2691 cm^3
• 极化性: 43.20262 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: 0.34
• LOG S: -5.77
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8