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

• ChemBase编号: 714404
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(C(=O)CC3C=CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1c[nH]nc1)C)CC1C=CCC1
• InChI: InChI=1S/C21H22N6O2/c1-13-19(20-25-21(29-26-20)15-10-23-24-11-15)17-6-7-27(12-16(17)9-22-13)18(28)8-14-4-2-3-5-14/h2,4,9-11,14H,3,5-8,12H2,1H3,(H,23,24)
• InChIKey: HULQLSRNDUIYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-{6-methyl-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-{6-methyl-5-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-(2-cyclopenten-1-ylacetyl)-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): 2.1766543
• LogD (pH = 7.4): 2.1918705
• Log P: 2.2001102
• 摩尔折射率: 131.7252 cm^3
• 极化性: 41.613323 Å^3
• 极化表面积: 100.8 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: 0.89
• LOG S: -2.79
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4