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

• ChemBase编号: 616439
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(on2)C2CC2)C)ccc1
• Canonical SMILES: CN(Cc1noc(n1)C1CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O/c1-13-9-14(2)24(21-13)17-6-4-5-15(10-17)11-23(3)12-18-20-19(25-22-18)16-7-8-16/h4-6,9-10,16H,7-8,11-12H2,1-3H3
• InChIKey: QMRPFTQNLZWXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[3-(3,5-dimethyl-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): 2.5989146
• LogD (pH = 7.4): 3.180738
• Log P: 3.1965969
• 摩尔折射率: 99.2829 cm^3
• 极化性: 37.39233 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: 2.64
• LOG S: -2.91
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6