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

• ChemBase编号: 618297
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(ncc(c1)CN(Cc1oc(nn1)c1ccccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)c1cccc(c1)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-16-7-6-10-19(11-16)26-14-17(12-22-26)13-25(2)15-20-23-24-21(27-20)18-8-4-3-5-9-18/h3-12,14H,13,15H2,1-2H3
• InChIKey: XMVKAQKLYDCWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.428665
• LogD (pH = 7.4): 3.2822611
• Log P: 3.317732
• 摩尔折射率: 117.9704 cm^3
• 极化性: 41.21968 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: 2.99
• LOG S: -3.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6