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

• ChemBase编号: 550892
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(sc(c2)C(=O)N)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C17H16N4O3S/c1-9-2-3-13(24-9)11-7-12(20-19-11)17(23)21-5-4-14-10(8-21)6-15(25-14)16(18)22/h2-3,6-7H,4-5,8H2,1H3,(H2,18,22)(H,19,20)
• InChIKey: KYHGPZRGGCRVQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.661451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4483364
• LogD (pH = 7.4): 1.4260535
• Log P: 1.4486297
• 摩尔折射率: 94.5845 cm^3
• 极化性: 35.51007 Å^3
• 极化表面积: 105.22 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.28
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 3