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

• ChemBase编号: 389889
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)c2ncccc2)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H22N6O/c1-15-11-16(2)27(24-15)18-8-6-7-17(12-18)13-26(3)14-20-23-21(25-28-20)19-9-4-5-10-22-19/h4-12H,13-14H2,1-3H3
• InChIKey: CKONLEMTPGSVOP-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-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.782487
• LogD (pH = 7.4): 3.2693262
• Log P: 3.4780853
• 摩尔折射率: 120.1415 cm^3
• 极化性: 42.07841 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6