N-methyl-5-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 523861
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C20H20N4O2S/c1-12-4-3-5-13(8-12)18-15(10-22-23-18)20(26)24-7-6-16-14(11-24)9-17(27-16)19(25)21-2/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: XGBRGBFAICHDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0058892
• LogD (pH = 7.4): 3.0057392
• Log P: 3.005918
• 摩尔折射率: 107.1043 cm^3
• 极化性: 40.41827 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.16
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3