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

• ChemBase编号: 821828
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(cn(nc1)C)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29N5O2/c1-3-27(17-19-15-23-26(2)16-19)22(28)14-13-21-25-24-20(29-21)12-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,15-16H,3,7-8,11-14,17H2,1-2H3
• InChIKey: QUVZUZBETQGBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3431938
• LogD (pH = 7.4): 2.3432732
• Log P: 2.343274
• 摩尔折射率: 125.1634 cm^3
• 极化性: 42.664944 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -5.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 10