2-benzoyl-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: 562841
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(C(=O)c3ccccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]nc1)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H18N6O2/c1-13-18(19-25-20(29-26-19)15-10-23-24-11-15)17-7-8-27(12-16(17)9-22-13)21(28)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H,23,24)
• InChIKey: SPVXKAWBMDRORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzoyl-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-benzoyl-6-methyl-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-benzoyl-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): 2.4575427
• LogD (pH = 7.4): 2.4727545
• Log P: 2.4809942
• 摩尔折射率: 130.1028 cm^3
• 极化性: 40.90866 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: 1.72
• LOG S: -3.48
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3