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

• ChemBase编号: 864879
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H20N4O3S/c1-21-19(25)18-9-13-11-24(7-6-17(13)28-18)20(26)16-10-15(22-23-16)12-4-3-5-14(8-12)27-2/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: DLWBNVPXCFMSIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.326426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2547467
• LogD (pH = 7.4): 2.2498376
• Log P: 2.2548265
• 摩尔折射率: 108.4038 cm^3
• 极化性: 41.187305 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.42
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4