methyl 2-{4-[2-amino-3-cyano-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetate

• ChemBase编号: 698980
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(c2nc(c(c(c2C)c2ccc(OCC(=O)OC)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: COC(=O)COc1ccc(cc1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C20H19N5O3/c1-12-18(13-4-6-15(7-5-13)28-11-17(26)27-3)16(8-21)20(22)24-19(12)14-9-23-25(2)10-14/h4-7,9-10H,11H2,1-3H3,(H2,22,24)
• InChIKey: ZRZADDDDAFWEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-amino-3-cyano-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetate
• IUPAC传统名: methyl 2-{4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)pyridin-4-yl]phenoxy}acetate
• 别名: methyl {4-[2-amino-3-cyano-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4642012
• LogD (pH = 7.4): 2.46498
• Log P: 2.4649897
• 摩尔折射率: 115.7985 cm^3
• 极化性: 41.602898 Å^3
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.2
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 6