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

• ChemBase编号: 536498
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc(c2c(n[nH]c2)C)on1)c1c2c(CN(C(=O)C3CC=CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1c[nH]nc1C)C)C1CCC=CC1
• InChI: InChI=1S/C22H24N6O2/c1-13-18(11-24-26-13)21-25-20(27-30-21)19-14(2)23-10-16-12-28(9-8-17(16)19)22(29)15-6-4-3-5-7-15/h3-4,10-11,15H,5-9,12H2,1-2H3,(H,24,26)
• InChIKey: ISCBZGXZFUUSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-3-ene-1-carbonyl)-6-methyl-5-[5-(3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(cyclohex-3-ene-1-carbonyl)-6-methyl-5-[5-(3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3-cyclohexen-1-ylcarbonyl)-6-methyl-5-[5-(3-methyl-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: 8.847017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6058292
• LogD (pH = 7.4): 2.6141481
• Log P: 2.6295686
• 摩尔折射率: 136.3426 cm^3
• 极化性: 43.373962 Å^3
• 极化表面积: 100.8 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: 0.79
• LOG S: -2.82
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3