2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(4-fluorophenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 452785
• 分子式: C18H16FN5
• 平均质量: 321.3515432
• 单一同位素质量: 321.13897376
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)F)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1C)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H16FN5/c1-10-16(15-9-22-24(3)11(15)2)14(8-20)18(21)23-17(10)12-4-6-13(19)7-5-12/h4-7,9H,1-3H3,(H2,21,23)
• InChIKey: RKBCWZAMPKZVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(4-fluorophenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1,5-dimethylpyrazol-4-yl)-6-(4-fluorophenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(4-fluorophenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3399663
• LogD (pH = 7.4): 3.3410332
• Log P: 3.3410468
• 摩尔折射率: 103.8477 cm^3
• 极化性: 36.058155 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.91
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2