N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 400800
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H20N6O2/c1-25(12-15-10-22-26(2)13-15)19-9-8-16(11-21-19)20-23-18(24-28-20)14-27-17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3
• InChIKey: MSNGUTPWABXVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4269109
• LogD (pH = 7.4): 3.5075622
• Log P: 3.5086987
• 摩尔折射率: 128.4634 cm^3
• 极化性: 39.91637 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.76
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7