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

• ChemBase编号: 727715
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(nc(c2cn(nc2)c2c(OC)cccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H20N6O2/c1-13-19(16-7-8-22-9-14(16)10-23-13)20-25-21(29-26-20)15-11-24-27(12-15)17-5-3-4-6-18(17)28-2/h3-6,10-12,22H,7-9H2,1-2H3
• InChIKey: LWZAJAIQQQRWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(2-methoxyphenyl)-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-(2-methoxyphenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[1-(2-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58488196
• LogD (pH = 7.4): 0.97546583
• Log P: 2.5214105
• 摩尔折射率: 131.0039 cm^3
• 极化性: 42.71897 Å^3
• 极化表面积: 90.89 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.99
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 4