2-(3-{1-[(4-methoxypyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile

• ChemBase编号: 535729
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: n1n(ccc1c1cc(c2c(C#N)cccn2)ccc1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1ccc(n1)c1cccc(c1)c1ncccc1C#N
• InChI: InChI=1S/C22H17N5O/c1-28-20-7-10-24-19(13-20)15-27-11-8-21(26-27)16-4-2-5-17(12-16)22-18(14-23)6-3-9-25-22/h2-13H,15H2,1H3
• InChIKey: IUZMPPPCXCFYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(4-methoxypyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{1-[(4-methoxypyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• 别名: 2-(3-{1-[(4-methoxy-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.884392
• LogD (pH = 7.4): 3.5149996
• Log P: 3.5362823
• 摩尔折射率: 116.4512 cm^3
• 极化性: 43.005844 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.94
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 5