N-({7-[3-(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: 436898
• 分子式: C22H27N5O3S2
• 平均质量: 473.61148
• 单一同位素质量: 473.15553175
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)CCn3nc(cc3C)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H27N5O3S2/c1-15-11-16(2)27(25-15)9-7-21(28)26-8-6-19-18(14-26)12-23-17(3)20(19)13-24-32(29,30)22-5-4-10-31-22/h4-5,10-12,24H,6-9,13-14H2,1-3H3
• InChIKey: QQZQMCXHEDJCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(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-[3-(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-[3-(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): 1.0936035
• LogD (pH = 7.4): 1.2479314
• Log P: 1.2661202
• 摩尔折射率: 135.3919 cm^3
• 极化性: 48.090717 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: 1.83
• LOG S: -5.3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6