1-(5-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 761894
• 分子式: C21H17N3OS
• 平均质量: 359.44418
• 单一同位素质量: 359.10923318
• SMILES: n1n(ccc1c1cc(c2sc(cc2)C(=O)C)ccc1)Cc1ncccc1
• Canonical SMILES: CC(=O)c1ccc(s1)c1cccc(c1)c1ccn(n1)Cc1ccccn1
• InChI: InChI=1S/C21H17N3OS/c1-15(25)20-8-9-21(26-20)17-6-4-5-16(13-17)19-10-12-24(23-19)14-18-7-2-3-11-22-18/h2-13H,14H2,1H3
• InChIKey: CTXBJVOINMTWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]phenyl}thiophen-2-yl)ethanone
• 别名: 1-(5-{3-[1-(2-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.008243
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0791574
• LogD (pH = 7.4): 4.1361337
• Log P: 4.1369143
• 摩尔折射率: 113.8721 cm^3
• 极化性: 41.950985 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.89
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 5