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

• ChemBase编号: 325155
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c2c(CN(C(=O)c3c[nH]nc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1csc(c1)C(=O)C)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C21H21N5O3S/c1-12-18(9-23-20(28)14-5-19(13(2)27)30-11-14)17-3-4-26(10-16(17)6-22-12)21(29)15-7-24-25-8-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: UAZHDMWYWXIEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[3-methyl-7-(1H-pyrazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-methyl-7-(1H-pyrazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[3-methyl-7-(1H-pyrazol-4-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.963245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35197115
• LogD (pH = 7.4): 0.51895005
• Log P: 0.52279997
• 摩尔折射率: 114.8544 cm^3
• 极化性: 41.988873 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -5.08
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5