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

• ChemBase编号: 319178
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)Cc3sccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C23H27N5O2S/c1-4-17-10-21(27(3)26-17)23(30)25-13-20-15(2)24-12-16-14-28(8-7-19(16)20)22(29)11-18-6-5-9-31-18/h5-6,9-10,12H,4,7-8,11,13-14H2,1-3H3,(H,25,30)
• InChIKey: MADKEJTVDAREGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.522716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6499859
• LogD (pH = 7.4): 1.8182265
• Log P: 1.820901
• 摩尔折射率: 132.8149 cm^3
• 极化性: 45.591614 Å^3
• 极化表面积: 80.12 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: 3.37
• LOG S: -6.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5