N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 391749
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)Cc3c(ccc(c3)OC)OC)CC2)cnc1C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cc(nn1C)CC)C)OC
• InChI: InChI=1S/C27H33N5O4/c1-6-20-13-24(31(3)30-20)27(34)29-15-23-17(2)28-14-19-16-32(10-9-22(19)23)26(33)12-18-11-21(35-4)7-8-25(18)36-5/h7-8,11,13-14H,6,9-10,12,15-16H2,1-5H3,(H,29,34)
• InChIKey: SGPKTPLBLHCVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-({7-[(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.421762
• LogD (pH = 7.4): 1.5900025
• Log P: 1.5926771
• 摩尔折射率: 148.8514 cm^3
• 极化性: 51.967823 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.26
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5