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

• ChemBase编号: 772341
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c(c(nc(c2)c2cc(O)ccc2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1cccc(c1)O
• InChI: InChI=1S/C19H17N5O/c1-24-18(11-5-6-11)16(10-22-24)14-8-17(23-19(21)15(14)9-20)12-3-2-4-13(25)7-12/h2-4,7-8,10-11,25H,5-6H2,1H3,(H2,21,23)
• InChIKey: PYTIWPOPYKMMED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.339653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8046746
• LogD (pH = 7.4): 2.8001914
• Log P: 2.8051276
• 摩尔折射率: 107.7644 cm^3
• 极化性: 38.227463 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: 3.08
• LOG S: -3.93
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3