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

• ChemBase编号: 377761
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3c(F)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C24H26FN5O2/c1-4-17-11-22(29(3)28-17)23(31)27-13-20-15(2)26-12-16-14-30(10-9-18(16)20)24(32)19-7-5-6-8-21(19)25/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,27,31)
• InChIKey: LBJAJVDBKCKNIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8996651
• LogD (pH = 7.4): 2.067882
• Log P: 2.0705562
• 摩尔折射率: 132.09 cm^3
• 极化性: 44.552235 Å^3
• 极化表面积: 80.12 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: 2.41
• LOG S: -6.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4