3-(3-acetylphenyl)-6-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 433926
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1c(c2c(ccc(c2)C)C)n[nH]c1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C29H30N4O2/c1-18-8-9-19(2)25(12-18)28-24(15-30-31-28)17-33-11-10-27-23(16-33)14-26(29(35)32(27)4)22-7-5-6-21(13-22)20(3)34/h5-9,12-15H,10-11,16-17H2,1-4H3,(H,30,31)
• InChIKey: OWFGPQXRSWZQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-6-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-6-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-6-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.47325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.493326
• LogD (pH = 7.4): 3.8266196
• Log P: 3.9598851
• 摩尔折射率: 142.6939 cm^3
• 极化性: 54.253555 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.12
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5