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

• ChemBase编号: 396663
• 分子式: C21H25N5O3S2
• 平均质量: 459.5849
• 单一同位素质量: 459.13988169
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(c(CNS(=O)(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)C
• InChI: InChI=1S/C21H25N5O3S2/c1-4-26-19(10-14(2)24-26)21(27)25-8-7-17-16(13-25)11-22-15(3)18(17)12-23-31(28,29)20-6-5-9-30-20/h5-6,9-11,23H,4,7-8,12-13H2,1-3H3
• InChIKey: BKJXCGLVVFCXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1163831
• LogD (pH = 7.4): 1.2678033
• Log P: 1.2859548
• 摩尔折射率: 131.3405 cm^3
• 极化性: 46.05502 Å^3
• 极化表面积: 97.19 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: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.35
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4