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

• ChemBase编号: 532930
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(c(c(c1)C1COCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H16ClN5O/c20-14-2-1-3-15(6-14)25-10-13(9-23-25)18-7-16(12-4-5-26-11-12)17(8-21)19(22)24-18/h1-3,6-7,9-10,12H,4-5,11H2,(H2,22,24)
• InChIKey: NWYFGOXYLMSDKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1557348
• LogD (pH = 7.4): 3.1560144
• Log P: 3.156018
• 摩尔折射率: 101.6294 cm^3
• 极化性: 39.548145 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: 3.33
• LOG S: -4.98
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3