2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 786152
• 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)c2cc(OCCO)ccc2)C#N)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(N)c(c(c1)c1cccc(c1)OCCO)C#N
• InChI: InChI=1S/C21H23N5O2/c1-3-7-26-14(2)19(13-24-26)20-11-17(18(12-22)21(23)25-20)15-5-4-6-16(10-15)28-9-8-27/h4-6,10-11,13,27H,3,7-9H2,1-2H3,(H2,23,25)
• InChIKey: WXCVCWBIYMOEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.102136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7162378
• LogD (pH = 7.4): 2.7164776
• Log P: 2.7164807
• 摩尔折射率: 120.6182 cm^3
• 极化性: 43.32141 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: 3.09
• LOG S: -4.86
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 7