2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 329540
• 分子式: C18H15ClFN5O
• 平均质量: 371.7960032
• 单一同位素质量: 371.09491603
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(c(c2)Cl)OC)F)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc(F)c(c(c1)Cl)OC)C)c1cnn(c1)C
• InChI: InChI=1S/C18H15ClFN5O/c1-9-15(10-4-13(19)17(26-3)14(20)5-10)12(6-21)18(22)24-16(9)11-7-23-25(2)8-11/h4-5,7-8H,1-3H3,(H2,22,24)
• InChIKey: JVDDJXCWBCZEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5873084
• LogD (pH = 7.4): 3.587852
• Log P: 3.587859
• 摩尔折射率: 109.966 cm^3
• 极化性: 38.699326 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.82
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3