methyl 3-{4-[2-amino-3-cyano-6-(6-methoxypyridin-3-yl)pyridin-4-yl]-1H-pyrazol-1-yl}propanoate

• ChemBase编号: 517083
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(c(c2cn(nc2)CCC(=O)OC)cc(nc1N)c1cnc(cc1)OC)C#N
• Canonical SMILES: COC(=O)CCn1ncc(c1)c1cc(nc(c1C#N)N)c1ccc(nc1)OC
• InChI: InChI=1S/C19H18N6O3/c1-27-17-4-3-12(9-22-17)16-7-14(15(8-20)19(21)24-16)13-10-23-25(11-13)6-5-18(26)28-2/h3-4,7,9-11H,5-6H2,1-2H3,(H2,21,24)
• InChIKey: WRJIZFGCUNOUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-amino-3-cyano-6-(6-methoxypyridin-3-yl)pyridin-4-yl]-1H-pyrazol-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-amino-3-cyano-6-(6-methoxypyridin-3-yl)pyridin-4-yl]pyrazol-1-yl}propanoate
• 别名: methyl 3-[4-(6-amino-5-cyano-6'-methoxy-2,3'-bipyridin-4-yl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 19.139563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5650048
• LogD (pH = 7.4): 1.5653616
• Log P: 1.5653661
• 摩尔折射率: 113.6133 cm^3
• 极化性: 40.86835 Å^3
• 极化表面积: 128.94 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: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.14
• 极化表面积: 128.94 Å^2
• 可自由旋转的化学键: 7