1-{5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 602651
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(c2cc(n[nH]2)C(=O)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)C(=O)C)CCNC2
• InChI: InChI=1S/C16H16N6O2/c1-8-14(11-3-4-17-6-10(11)7-18-8)15-19-16(24-22-15)13-5-12(9(2)23)20-21-13/h5,7,17H,3-4,6H2,1-2H3,(H,20,21)
• InChIKey: IITIYUWRYUXIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5620694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2811997
• LogD (pH = 7.4): -0.8679962
• Log P: -0.62857103
• 摩尔折射率: 109.7747 cm^3
• 极化性: 33.6841 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.9
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3