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

• ChemBase编号: 658492
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(OC(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H19N5O/c1-12(2)25-15-6-4-5-13(7-15)18-8-16(14-10-22-24(3)11-14)17(9-20)19(21)23-18/h4-8,10-12H,1-3H3,(H2,21,23)
• InChIKey: ZFKXGELXPNCKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.174715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1007674
• LogD (pH = 7.4): 3.1010702
• Log P: 3.101074
• 摩尔折射率: 109.071 cm^3
• 极化性: 39.123615 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.82
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4