(2E)-N-{[3-methyl-7-(1H-pyrazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 675463
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C23H23N5O2/c1-16-21(14-25-22(29)8-7-17-5-3-2-4-6-17)20-9-10-28(15-19(20)11-24-16)23(30)18-12-26-27-13-18/h2-8,11-13H,9-10,14-15H2,1H3,(H,25,29)(H,26,27)/b8-7+
• InChIKey: ASTLWDQVHMTIRG-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-methyl-7-(1H-pyrazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[3-methyl-7-(1H-pyrazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-{[3-methyl-7-(1H-pyrazol-4-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 9.963269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.386699
• LogD (pH = 7.4): 1.5536788
• Log P: 1.5575286
• 摩尔折射率: 117.3074 cm^3
• 极化性: 43.222637 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 2.19
• LOG S: -5.69
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5