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

• ChemBase编号: 765108
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(noc1CNC(Cn1nccc1)C)c1c(C)cccc1
• Canonical SMILES: CC(Cn1cccn1)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H19N5O/c1-12-6-3-4-7-14(12)16-19-15(22-20-16)10-17-13(2)11-21-9-5-8-18-21/h3-9,13,17H,10-11H2,1-2H3
• InChIKey: VDLRHJDUESPBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4376576
• LogD (pH = 7.4): 2.7581937
• Log P: 2.8871427
• 摩尔折射率: 107.1126 cm^3
• 极化性: 32.690342 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.04
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6