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

• ChemBase编号: 513565
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: n1(ncc(c1)c1nc(c(c(c1)c1ccc(cc1)O)C#N)N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H17N5O/c1-14-4-2-3-5-21(14)27-13-16(12-25-27)20-10-18(19(11-23)22(24)26-20)15-6-8-17(28)9-7-15/h2-10,12-13,28H,1H3,(H2,24,26)
• InChIKey: HSSPSLWNOGFYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3526363
• LogD (pH = 7.4): 4.336818
• Log P: 4.3531766
• 摩尔折射率: 109.9208 cm^3
• 极化性: 43.85136 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: 4.41
• LOG S: -5.33
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3