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

• ChemBase编号: 538284
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c(noc1c1ccccc1)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(c1noc(n1)c1ccccc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H17N5O/c1-23(19-21-18(25-22-19)16-6-3-2-4-7-16)14-15-8-10-17(11-9-15)24-13-5-12-20-24/h2-13H,14H2,1H3
• InChIKey: NNQLZMIDLQNSFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.273105
• LogD (pH = 7.4): 4.2731624
• Log P: 4.2731633
• 摩尔折射率: 109.1246 cm^3
• 极化性: 37.206844 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.54
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5