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

• ChemBase编号: 466741
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-22(12-16-19-18(24-21-16)14-8-9-14)10-15-11-23(2)20-17(15)13-6-4-3-5-7-13/h3-7,11,14H,8-10,12H2,1-2H3
• InChIKey: BUYRAWIMDANJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(1-methyl-3-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-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): 2.8170476
• LogD (pH = 7.4): 3.223178
• Log P: 3.2318356
• 摩尔折射率: 104.8476 cm^3
• 极化性: 36.31064 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: 1.67
• LOG S: -1.98
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6