[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 751910
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(n2nccc2)cc(cc1C)C)C
• Canonical SMILES: CN(Cc1c(C)cc(cc1n1cccn1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H25N5O/c1-14-10-15(2)17(18(11-14)25-9-5-8-21-25)12-24(3)13-19-22-20(26-23-19)16-6-4-7-16/h5,8-11,16H,4,6-7,12-13H2,1-3H3
• InChIKey: QXTPJPUFVNJZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5857587
• LogD (pH = 7.4): 4.2393346
• Log P: 4.259197
• 摩尔折射率: 104.2251 cm^3
• 极化性: 39.239742 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: 3.59
• LOG S: -3.82
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6