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

• ChemBase编号: 546189
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1CN(Cc1cc(Cn2nccc2)ccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H20N6O/c1-25(15-19-23-20(24-27-19)18-8-2-3-9-21-18)13-16-6-4-7-17(12-16)14-26-11-5-10-22-26/h2-12H,13-15H2,1H3
• InChIKey: SJHCILIYIWMTNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.713664
• LogD (pH = 7.4): 3.057993
• Log P: 3.1950974
• 摩尔折射率: 125.5546 cm^3
• 极化性: 39.631874 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.89
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7