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

• ChemBase编号: 828413
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)OC)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H19N5O/c1-25-19(13-3-4-13)17(11-23-25)15-9-18(24-20(22)16(15)10-21)12-5-7-14(26-2)8-6-12/h5-9,11,13H,3-4H2,1-2H3,(H2,22,24)
• InChIKey: UFCLIQIVAPUXQO-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-(4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.191683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9504821
• LogD (pH = 7.4): 2.9510148
• Log P: 2.9510217
• 摩尔折射率: 112.2467 cm^3
• 极化性: 40.144608 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: 3.64
• LOG S: -5.09
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4