2,6-dimethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase编号: 492460
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: n1n(ccc1c1cc(c2cc(nc(c2)C)C)ccc1)Cc1ncsc1
• Canonical SMILES: Cc1nc(C)cc(c1)c1cccc(c1)c1ccn(n1)Cc1ncsc1
• InChI: InChI=1S/C20H18N4S/c1-14-8-18(9-15(2)22-14)16-4-3-5-17(10-16)20-6-7-24(23-20)11-19-12-25-13-21-19/h3-10,12-13H,11H2,1-2H3
• InChIKey: IKTKPFAASJBEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 2,6-dimethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2,6-dimethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6200104
• LogD (pH = 7.4): 3.5431616
• Log P: 3.5912125
• 摩尔折射率: 111.1867 cm^3
• 极化性: 40.84332 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.02
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4