2-cyclobutanecarbonyl-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: 636179
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1c[nH]nc1)C)C1CCC1
• InChI: InChI=1S/C19H20N6O2/c1-11-16(17-23-18(27-24-17)13-8-21-22-9-13)15-5-6-25(10-14(15)7-20-11)19(26)12-3-2-4-12/h7-9,12H,2-6,10H2,1H3,(H,21,22)
• InChIKey: JGVQHPKUJLWEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-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: 2-cyclobutanecarbonyl-6-methyl-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclobutylcarbonyl)-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: 9.130445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8633454
• LogD (pH = 7.4): 1.8785613
• Log P: 1.8868009
• 摩尔折射率: 121.4325 cm^3
• 极化性: 38.180237 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: 0.19
• LOG S: -3.32
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3