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

• ChemBase编号: 855142
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(noc1CC(C)C)CN(Cc1n[nH]c(c1)C(C)(C)C)CC
• Canonical SMILES: CCN(Cc1n[nH]c(c1)C(C)(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H29N5O/c1-7-22(10-13-9-14(20-19-13)17(4,5)6)11-15-18-16(23-21-15)8-12(2)3/h9,12H,7-8,10-11H2,1-6H3,(H,19,20)
• InChIKey: OPZIPDQNQFUMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.914911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7443259
• LogD (pH = 7.4): 3.787231
• Log P: 3.7878065
• 摩尔折射率: 94.0145 cm^3
• 极化性: 35.30145 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.05
• LOG S: -3.12
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8