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

• ChemBase编号: 698224
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H17N5O/c1-12-17-18-15(21-12)11-19(2)10-13-4-6-14(7-5-13)20-9-3-8-16-20/h3-9H,10-11H2,1-2H3
• InChIKey: PSYARJIFGUZZGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2094714
• LogD (pH = 7.4): 0.8415622
• Log P: 0.9026051
• 摩尔折射率: 82.2683 cm^3
• 极化性: 30.913286 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5