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

• ChemBase编号: 720359
• 分子式: C20H15N5S
• 平均质量: 357.4316
• 单一同位素质量: 357.10481651
• SMILES: n1n(ccc1c1cc(c2nc(ccc2C#N)C)ccc1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(nc1c1cccc(c1)c1ccn(n1)Cc1ncsc1)C
• InChI: InChI=1S/C20H15N5S/c1-14-5-6-17(10-21)20(23-14)16-4-2-3-15(9-16)19-7-8-25(24-19)11-18-12-26-13-22-18/h2-9,12-13H,11H2,1H3
• InChIKey: IOOPPCIFFHAUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7014742
• LogD (pH = 7.4): 3.701785
• Log P: 3.701789
• 摩尔折射率: 111.9448 cm^3
• 极化性: 40.892056 Å^3
• 极化表面积: 67.39 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.8
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4