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

• ChemBase编号: 350841
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)C
• InChI: InChI=1S/C23H27N5O2S/c1-4-5-18-10-21(27(3)26-18)23(30)28-8-6-19-17(13-28)11-24-15(2)20(19)12-25-22(29)16-7-9-31-14-16/h7,9-11,14H,4-6,8,12-13H2,1-3H3,(H,25,29)
• InChIKey: TUBVDHHXTPASTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(2-methyl-5-propylpyrazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9819827
• LogD (pH = 7.4): 2.1501908
• Log P: 2.152865
• 摩尔折射率: 133.5804 cm^3
• 极化性: 45.39156 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: 2.74
• LOG S: -6.84
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4