3-fluoro-2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 346681
• 分子式: C19H15FN4S
• 平均质量: 350.4126032
• 单一同位素质量: 350.10014572
• SMILES: n1n(ccc1c1cc(c2ncccc2F)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccc(n1)c1cccc(c1)c1ncccc1F
• InChI: InChI=1S/C19H15FN4S/c1-13-22-16(12-25-13)11-24-9-7-18(23-24)14-4-2-5-15(10-14)19-17(20)6-3-8-21-19/h2-10,12H,11H2,1H3
• InChIKey: DPFQNHSPVHKMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 3-fluoro-2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 3-fluoro-2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 3.9785671
• LogD (pH = 7.4): 3.98007
• Log P: 3.9800892
• 摩尔折射率: 106.2888 cm^3
• 极化性: 38.675102 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: 3.79
• LOG S: -5.0
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4