1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 610612
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1n[nH]c(c1)C)C2)c1c(c(OC)ccc1)OC)CC1CC1
• Canonical SMILES: COc1c(OC)cccc1c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C25H28N4O4/c1-15-11-20(27-26-15)25(31)28-10-9-21-17(14-28)12-19(24(30)29(21)13-16-7-8-16)18-5-4-6-22(32-2)23(18)33-3/h4-6,11-12,16H,7-10,13-14H2,1-3H3,(H,26,27)
• InChIKey: PUJLRWNSIMZERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(5-methyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.8789625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.749554
• LogD (pH = 7.4): 1.7494204
• Log P: 1.7495611
• 摩尔折射率: 127.4197 cm^3
• 极化性: 47.10086 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.37
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4