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

• ChemBase编号: 446009
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(oc(nn1)CCC)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C17H21N5O2/c1-4-6-16-19-20-17(24-16)21(2)11-13-10-18-22(12-13)14-7-5-8-15(9-14)23-3/h5,7-10,12H,4,6,11H2,1-3H3
• InChIKey: MNXWTHYZXPNAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6677372
• LogD (pH = 7.4): 2.6677687
• Log P: 2.667769
• 摩尔折射率: 93.9916 cm^3
• 极化性: 34.894863 Å^3
• 极化表面积: 69.21 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: 1.91
• LOG S: -3.22
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7