methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 486429
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(Cc1nc(no1)C(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)18-19-16(24-21-18)12-22(3)10-15-11-23(4)20-17(15)14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3
• InChIKey: MQHOFOZXDRCZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(1-methyl-3-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.731478
• LogD (pH = 7.4): 3.658787
• Log P: 3.7022698
• 摩尔折射率: 106.6498 cm^3
• 极化性: 37.042957 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: 2.58
• LOG S: -2.77
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6