2-{3-[1-(3-methoxypropyl)-1H-pyrazol-3-yl]phenyl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 787213
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1c(ccn1CCCOC)c1cc(c2nc(ccc2C#N)C)ccc1
• Canonical SMILES: COCCCn1ccc(n1)c1cccc(c1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C20H20N4O/c1-15-7-8-18(14-21)20(22-15)17-6-3-5-16(13-17)19-9-11-24(23-19)10-4-12-25-2/h3,5-9,11,13H,4,10,12H2,1-2H3
• InChIKey: QVNSXMUBGPQVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(3-methoxypropyl)-1H-pyrazol-3-yl]phenyl}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl}-6-methylpyridine-3-carbonitrile
• 别名: 2-{3-[1-(3-methoxypropyl)-1H-pyrazol-3-yl]phenyl}-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2498462
• LogD (pH = 7.4): 3.2500331
• Log P: 3.2500355
• 摩尔折射率: 108.5549 cm^3
• 极化性: 39.785187 Å^3
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 6