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

• ChemBase编号: 603206
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)CCC)c(nc3)C)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H27N5O3S/c1-3-11-32(30,31)26-14-22-17(2)24-12-18-15-27(10-9-21(18)22)23(29)19-13-25-28(16-19)20-7-5-4-6-8-20/h4-8,12-13,16,26H,3,9-11,14-15H2,1-2H3
• InChIKey: DDUBOAJKYPIGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-phenyl-1H-pyrazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(1-phenylpyrazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-({3-methyl-7-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3369936
• LogD (pH = 7.4): 1.5033593
• Log P: 1.5062895
• 摩尔折射率: 124.5629 cm^3
• 极化性: 48.17323 Å^3
• 极化表面积: 97.19 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: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.66
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4