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

• ChemBase编号: 358765
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C24H27N5O2S/c1-15-11-21(27-28(15)3)24(31)29-10-9-18-17(14-29)12-25-16(2)20(18)13-26-23(30)19-7-5-6-8-22(19)32-4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,30)
• InChIKey: MEDVHWOLEQQDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(1,5-dimethylpyrazole-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2187788
• LogD (pH = 7.4): 2.386903
• Log P: 2.389576
• 摩尔折射率: 140.3143 cm^3
• 极化性: 47.9134 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: 1.54
• LOG S: -6.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4