2-amino-6-(4-hydroxyphenyl)-4-[3-(1H-pyrazol-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 469816
• 分子式: C21H15N5O
• 平均质量: 353.3767
• 单一同位素质量: 353.12766013
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)c1cc(n2nccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)n1cccn1)c1ccc(cc1)O
• InChI: InChI=1S/C21H15N5O/c22-13-19-18(15-3-1-4-16(11-15)26-10-2-9-24-26)12-20(25-21(19)23)14-5-7-17(27)8-6-14/h1-12,27H,(H2,23,25)
• InChIKey: UUIVLHWLIPDOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[3-(1H-pyrazol-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[3-(pyrazol-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[3-(1H-pyrazol-1-yl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.999496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.837876
• LogD (pH = 7.4): 3.8290136
• Log P: 3.8397553
• 摩尔折射率: 104.8796 cm^3
• 极化性: 42.076523 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.66
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3