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

• ChemBase编号: 864582
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(ncc(c1)c1nc(c(c(c1)C1COCC1)C#N)N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H19N5O/c1-13-4-2-3-5-19(13)25-11-15(10-23-25)18-8-16(14-6-7-26-12-14)17(9-21)20(22)24-18/h2-5,8,10-11,14H,6-7,12H2,1H3,(H2,22,24)
• InChIKey: UVCLBGHGUJIULG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0651116
• LogD (pH = 7.4): 3.065391
• Log P: 3.0653946
• 摩尔折射率: 101.8658 cm^3
• 极化性: 39.469627 Å^3
• 极化表面积: 89.75 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: 1
• Log P: 3.2
• LOG S: -4.72
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3