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

• ChemBase编号: 496444
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-25(13-16-11-22-26(2)14-16)19-9-8-17(12-21-19)20-23-18(24-27-20)10-15-6-4-3-5-7-15/h3-9,11-12,14H,10,13H2,1-2H3
• InChIKey: ANTSZMTZMDSJBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7445517
• LogD (pH = 7.4): 3.8255348
• Log P: 3.8266766
• 摩尔折射率: 127.2232 cm^3
• 极化性: 39.15239 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.18
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6