2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 552369
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)OC)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1ccc(c(c1)OC)O)C#N)C
• InChI: InChI=1S/C20H21N5O2/c1-4-7-25-11-16(12(2)24-25)17-9-14(15(10-21)20(22)23-17)13-5-6-18(26)19(8-13)27-3/h5-6,8-9,11,26H,4,7H2,1-3H3,(H2,22,23)
• InChIKey: UFLVMPANCWTYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.810987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0341504
• LogD (pH = 7.4): 3.018397
• Log P: 3.0348263
• 摩尔折射率: 115.7486 cm^3
• 极化性: 41.459934 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.74
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5