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

• ChemBase编号: 400353
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(nc(c2n[nH]cc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1n[nH]cc1)CCNC2
• InChI: InChI=1S/C14H14N6O/c1-8-12(10-2-4-15-6-9(10)7-16-8)13-18-14(21-20-13)11-3-5-17-19-11/h3,5,7,15H,2,4,6H2,1H3,(H,17,19)
• InChIKey: ISEHYJJVSPAQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.601987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6886004
• LogD (pH = 7.4): -0.12827866
• Log P: 1.2833524
• 摩尔折射率: 99.4944 cm^3
• 极化性: 29.938374 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: 0.44
• LOG S: -0.62
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2