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

• ChemBase编号: 512449
• 分子式: C19H16N4S
• 平均质量: 332.42214
• 单一同位素质量: 332.10956753
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2cc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(c1)c1cccc(c1)c1ccn(n1)Cc1nccs1
• InChI: InChI=1S/C19H16N4S/c1-14-11-16(5-7-20-14)15-3-2-4-17(12-15)18-6-9-23(22-18)13-19-21-8-10-24-19/h2-12H,13H2,1H3
• InChIKey: WCQINAOWQUADLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 2-methyl-4-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2-methyl-4-{3-[1-(1,3-thiazol-2-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): 3.038966
• LogD (pH = 7.4): 3.442457
• Log P: 3.4515371
• 摩尔折射率: 106.4444 cm^3
• 极化性: 39.080864 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: 3.36
• LOG S: -4.49
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4