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

• ChemBase编号: 762281
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc(on1)c1ccc(n2nc(cc2C)C)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H22N6O/c1-13-10-14(2)28(26-13)18-6-4-16(5-7-18)22-25-21(27-29-22)20-15(3)24-12-17-11-23-9-8-19(17)20/h4-7,10,12,23H,8-9,11H2,1-3H3
• InChIKey: SXPJMSDBSDUVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-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): -0.032947768
• LogD (pH = 7.4): 1.528595
• Log P: 3.0747476
• 摩尔折射率: 134.2819 cm^3
• 极化性: 43.717175 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.32
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3