2-amino-4-(4-hydroxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 631112
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c2nc(c(c(c2C)c2ccc(cc2)O)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)O)C)c1cnn(c1)C
• InChI: InChI=1S/C17H15N5O/c1-10-15(11-3-5-13(23)6-4-11)14(7-18)17(19)21-16(10)12-8-20-22(2)9-12/h3-6,8-9,23H,1-2H3,(H2,19,21)
• InChIKey: SPRDQBNPTFRVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.827164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.694207
• LogD (pH = 7.4): 2.679362
• Log P: 2.6952183
• 摩尔折射率: 100.4625 cm^3
• 极化性: 35.273922 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.21
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2