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

• ChemBase编号: 569340
• 分子式: C22H27N5O3S2
• 平均质量: 473.61148
• 单一同位素质量: 473.15553175
• SMILES: n1(C(C(=O)N2Cc3c(c(CNS(=O)(=O)c4sccc4)c(nc3)C)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C22H27N5O3S2/c1-14-10-15(2)27(25-14)17(4)22(28)26-8-7-19-18(13-26)11-23-16(3)20(19)12-24-32(29,30)21-6-5-9-31-21/h5-6,9-11,17,24H,7-8,12-13H2,1-4H3
• InChIKey: LJNZFAWVMYDNGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.784987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4260331
• LogD (pH = 7.4): 1.5796914
• Log P: 1.5978717
• 摩尔折射率: 135.1864 cm^3
• 极化性: 48.090183 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: 2.08
• LOG S: -4.99
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5