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

• ChemBase编号: 635131
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]nc1)CCNC2
• InChI: InChI=1S/C14H14N6O/c1-8-12(11-2-3-15-4-9(11)5-16-8)13-19-14(21-20-13)10-6-17-18-7-10/h5-7,15H,2-4H2,1H3,(H,17,18)
• InChIKey: UOCOIILOSMJDSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.34663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0755024
• LogD (pH = 7.4): -0.5223179
• Log P: 0.5217187
• 摩尔折射率: 99.8664 cm^3
• 极化性: 29.930077 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -1.75
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2