{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 374123
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(noc1CNCc1c(nn(c1)CC=C)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1onc(n1)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C21H27N5O/c1-6-11-26-14-17(15(2)24-26)12-22-13-19-23-20(25-27-19)16-7-9-18(10-8-16)21(3,4)5/h6-10,14,22H,1,11-13H2,2-5H3
• InChIKey: QRKDOWAAXWBGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4420686
• LogD (pH = 7.4): 4.383427
• Log P: 4.4286904
• 摩尔折射率: 130.5963 cm^3
• 极化性: 41.65766 Å^3
• 极化表面积: 68.77 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: -3.46
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 8