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

• ChemBase编号: 483098
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(nc(c(c1C)CN(Cc1nc(no1)COC)CC)C)C(C)(C)C
• Canonical SMILES: COCc1noc(n1)CN(Cc1c(C)nn(c1C)C(C)(C)C)CC
• InChI: InChI=1S/C17H29N5O2/c1-8-21(10-16-18-15(11-23-7)20-24-16)9-14-12(2)19-22(13(14)3)17(4,5)6/h8-11H2,1-7H3
• InChIKey: AQYSGDCRUAQYEE-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](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.111353
• LogD (pH = 7.4): 1.8404143
• Log P: 1.8652573
• 摩尔折射率: 107.433 cm^3
• 极化性: 35.925606 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.66
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8