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

• ChemBase编号: 708699
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(oc(nn1)CCC)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C16H19N5O/c1-3-5-15-18-19-16(22-15)20(2)12-13-6-8-14(9-7-13)21-11-4-10-17-21/h4,6-11H,3,5,12H2,1-2H3
• InChIKey: ACPLJOFQDOPTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8253827
• LogD (pH = 7.4): 2.8254395
• Log P: 2.8254402
• 摩尔折射率: 87.5284 cm^3
• 极化性: 32.368237 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.32
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6