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

• ChemBase编号: 330258
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(c(c(c1)C1COCC1)C#N)N
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C20H19N5O2/c1-26-16-4-2-15(3-5-16)25-11-14(10-23-25)19-8-17(13-6-7-27-12-13)18(9-21)20(22)24-19/h2-5,8,10-11,13H,6-7,12H2,1H3,(H2,22,24)
• InChIKey: OLAGHQGXNDPRPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.41529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.394019
• LogD (pH = 7.4): 2.3942983
• Log P: 2.394302
• 摩尔折射率: 103.2878 cm^3
• 极化性: 40.203835 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.36
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4