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

• ChemBase编号: 416920
• 分子式: C24H23N5O3S2
• 平均质量: 493.60112
• 单一同位素质量: 493.12423162
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3ccc(n4nccc4)cc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H23N5O3S2/c1-17-22(15-27-34(31,32)23-4-2-13-33-23)21-9-12-28(16-19(21)14-25-17)24(30)18-5-7-20(8-6-18)29-11-3-10-26-29/h2-8,10-11,13-14,27H,9,12,15-16H2,1H3
• InChIKey: GJYCTGRVXKVUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[4-(pyrazol-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({3-methyl-7-[4-(1H-pyrazol-1-yl)benzoyl]-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): 2.3662152
• LogD (pH = 7.4): 2.5175831
• Log P: 2.535734
• 摩尔折射率: 131.5812 cm^3
• 极化性: 50.89845 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: 3.02
• LOG S: -5.92
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5