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

• ChemBase编号: 530007
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1(ncc(c1)c1nc(c(c(c1)C1COCC1)C#N)N)c1c(F)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C19H16FN5O/c20-16-3-1-2-4-18(16)25-10-13(9-23-25)17-7-14(12-5-6-26-11-12)15(8-21)19(22)24-17/h1-4,7,9-10,12H,5-6,11H2,(H2,22,24)
• InChIKey: NLAORRUZZCVQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.41525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6943934
• LogD (pH = 7.4): 2.6946716
• Log P: 2.6946752
• 摩尔折射率: 97.041 cm^3
• 极化性: 37.340527 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: 3.14
• LOG S: -4.69
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3