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

• ChemBase编号: 376551
• 分子式: C24H23N5O3S2
• 平均质量: 493.60112
• 单一同位素质量: 493.12423162
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3c(n4nccc4)cccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C24H23N5O3S2/c1-17-22(14-27-34(31,32)19-8-12-33-16-19)20-7-11-28(15-18(20)13-25-17)24(30)21-5-2-3-6-23(21)29-10-4-9-26-29/h2-6,8-10,12-13,16,27H,7,11,14-15H2,1H3
• InChIKey: AGKGBQULSUJTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2003844
• LogD (pH = 7.4): 2.3643348
• Log P: 2.369738
• 摩尔折射率: 132.4213 cm^3
• 极化性: 50.895733 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: -5.52
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5