2-benzyl-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: 704633
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc(c2c(n[nH]c2)C)on1)c1c2c(CN(CC2)Cc2ccccc2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]nc1C)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-14-19(11-24-26-14)22-25-21(27-29-22)20-15(2)23-10-17-13-28(9-8-18(17)20)12-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,24,26)
• InChIKey: VVRBFRPLMMGTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-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-benzyl-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-benzyl-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: 8.879982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1278394
• LogD (pH = 7.4): 2.8459985
• Log P: 3.1173275
• 摩尔折射率: 134.3652 cm^3
• 极化性: 43.12822 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.25
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4