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

• ChemBase编号: 738022
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(nc(c(c1C)CN(Cc1nc(on1)CC(C)C)CC)C)C(C)(C)C
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H33N5O/c1-9-23(12-17-20-18(25-22-17)10-13(2)3)11-16-14(4)21-24(15(16)5)19(6,7)8/h13H,9-12H2,1-8H3
• InChIKey: RTPPKSQGGYYECP-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){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1663737
• LogD (pH = 7.4): 3.4664216
• Log P: 3.471967
• 摩尔折射率: 114.7561 cm^3
• 极化性: 38.822197 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.41
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8