2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 346403
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2nc(c(c(c2)c2c(OCCO)cccc2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1cn(nc1C)CCC
• InChI: InChI=1S/C21H23N5O2/c1-3-8-26-13-18(14(2)25-26)19-11-16(17(12-22)21(23)24-19)15-6-4-5-7-20(15)28-10-9-27/h4-7,11,13,27H,3,8-10H2,1-2H3,(H2,23,24)
• InChIKey: JVSSEWORZYYEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(3-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6479115
• LogD (pH = 7.4): 2.6482847
• Log P: 2.6482894
• 摩尔折射率: 120.06 cm^3
• 极化性: 43.324577 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.77
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 7