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

• ChemBase编号: 716240
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(nc(c(c1C)CN(Cc1nc(no1)c1cc(ccc1)C)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-14-9-8-10-17(11-14)20-22-19(27-24-20)13-25(7)12-18-15(2)23-26(16(18)3)21(4,5)6/h8-11H,12-13H2,1-7H3
• InChIKey: NZFCGLLSTROKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-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): 3.0923126
• LogD (pH = 7.4): 4.0419784
• Log P: 4.0881896
• 摩尔折射率: 132.0589 cm^3
• 极化性: 41.739124 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.85
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6