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

• ChemBase编号: 511379
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSC)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-5-6-16-9-19(25(3)24-16)21(28)26-8-7-17-15(12-26)10-22-14(2)18(17)11-23-20(27)13-29-4/h9-10H,5-8,11-13H2,1-4H3,(H,23,27)
• InChIKey: OORVLIDOGPGEHS-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}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(2-methyl-5-propylpyrazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)acetamide
• 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)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.687867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9609232
• LogD (pH = 7.4): 1.1291488
• Log P: 1.1318232
• 摩尔折射率: 128.2843 cm^3
• 极化性: 44.0828 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.45
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4