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

• ChemBase编号: 466573
• 分子式: C22H27N5O3S2
• 平均质量: 473.61148
• 单一同位素质量: 473.15553175
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(CNS(=O)(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)C
• InChI: InChI=1S/C22H27N5O3S2/c1-4-6-17-11-20(26(3)25-17)22(28)27-9-8-18-16(14-27)12-23-15(2)19(18)13-24-32(29,30)21-7-5-10-31-21/h5,7,10-12,24H,4,6,8-9,13-14H2,1-3H3
• InChIKey: ZSQHFSFLJVZZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(2-methyl-5-propylpyrazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({3-methyl-7-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): 1.9047027
• LogD (pH = 7.4): 2.0561001
• Log P: 2.0742514
• 摩尔折射率: 135.8198 cm^3
• 极化性: 47.886665 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: 2.67
• LOG S: -5.86
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4