2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[3-(1H-pyrazol-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 595297
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2nc(c(c(c2C)c2cc(n3nccc3)ccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)n1cccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C20H17N7/c1-13-18(14-5-3-6-16(9-14)27-8-4-7-23-27)17(10-21)20(22)25-19(13)15-11-24-26(2)12-15/h3-9,11-12H,1-2H3,(H2,22,25)
• InChIKey: HFHACOHZBZGOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0839725
• LogD (pH = 7.4): 3.0845942
• Log P: 3.084602
• 摩尔折射率: 116.8433 cm^3
• 极化性: 41.782955 Å^3
• 极化表面积: 98.34 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: 3.13
• LOG S: -4.73
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3