3-(3-methoxyphenyl)-6-(1H-pyrazole-4-carbonyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 548140
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c[nH]nc1)C2)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C25H23N5O3/c1-33-21-7-4-5-17(11-21)22-12-18-15-29(24(31)19-13-27-28-14-19)10-8-23(18)30(25(22)32)16-20-6-2-3-9-26-20/h2-7,9,11-14H,8,10,15-16H2,1H3,(H,27,28)
• InChIKey: LSDRCJMUSJKTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-6-(1H-pyrazole-4-carbonyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-methoxyphenyl)-6-(1H-pyrazole-4-carbonyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-methoxyphenyl)-6-(1H-pyrazol-4-ylcarbonyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.963236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1122415
• LogD (pH = 7.4): 1.1281173
• Log P: 1.129516
• 摩尔折射率: 126.1703 cm^3
• 极化性: 46.696056 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.47
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4