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

• ChemBase编号: 525595
• 分子式: C16H15N3OS2
• 平均质量: 329.4398
• 单一同位素质量: 329.06565412
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H15N3OS2/c1-10-2-3-15(22-10)12-8-13(18-17-12)16(20)19-6-4-14-11(9-19)5-7-21-14/h2-3,5,7-8H,4,6,9H2,1H3,(H,17,18)
• InChIKey: KDINCDFJQJESSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.959775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6285994
• LogD (pH = 7.4): 3.6172376
• Log P: 3.6287508
• 摩尔折射率: 90.1276 cm^3
• 极化性: 34.395523 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2