{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 768581
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)C)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21N5O/c1-12-8-13(2)22(19-12)16-7-5-6-15(9-16)10-21(4)11-17-18-14(3)20-23-17/h5-9H,10-11H2,1-4H3
• InChIKey: OQCKAFVIUFXCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2609253
• LogD (pH = 7.4): 2.4033954
• Log P: 2.4813998
• 摩尔折射率: 91.8837 cm^3
• 极化性: 34.437687 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.73
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5