2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one

• ChemBase编号: 491324
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2c(CC1)nccc2)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-15-19(16(2)25(23-15)18-8-4-3-5-9-18)13-21(26)24-12-10-20-17(14-24)7-6-11-22-20/h3-9,11H,10,12-14H2,1-2H3
• InChIKey: RLTWBGBUVAOWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• 别名: 6-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.220934
• LogD (pH = 7.4): 2.2443593
• Log P: 2.2446663
• 摩尔折射率: 102.2716 cm^3
• 极化性: 39.31331 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3