5-[5-(1-benzyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 625011
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc(c2cn(nc2)Cc2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cnn(c1)Cc1ccccc1)CCNC2
• InChI: InChI=1S/C21H20N6O/c1-14-19(18-7-8-22-9-16(18)10-23-14)20-25-21(28-26-20)17-11-24-27(13-17)12-15-5-3-2-4-6-15/h2-6,10-11,13,22H,7-9,12H2,1H3
• InChIKey: JZFWGKQJUAECLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-benzyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(1-benzylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(1-benzyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31454113
• LogD (pH = 7.4): 1.245812
• Log P: 2.7917597
• 摩尔折射率: 139.695 cm^3
• 极化性: 41.284748 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.62
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4