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

• ChemBase编号: 680252
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(cc2)OC)Cl)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)Cl)OC)C)c1cnn(c1)C
• InChI: InChI=1S/C18H16ClN5O/c1-10-16(11-4-5-15(25-3)14(19)6-11)13(7-20)18(21)23-17(10)12-8-22-24(2)9-12/h4-6,8-9H,1-3H3,(H2,21,23)
• InChIKey: STOQLUQGEPGICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-methoxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-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): 3.4444566
• LogD (pH = 7.4): 3.4451482
• Log P: 3.445157
• 摩尔折射率: 109.7496 cm^3
• 极化性: 39.043533 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: 3.56
• LOG S: -5.08
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3