2-amino-4-(4-fluorophenyl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 440704
• 分子式: C18H16FN5
• 平均质量: 321.3515432
• 单一同位素质量: 321.13897376
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1ccc(cc1)F)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)F)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H16FN5/c1-10-17(11(2)24(3)23-10)16-8-14(15(9-20)18(21)22-16)12-4-6-13(19)7-5-12/h4-8H,1-3H3,(H2,21,22)
• InChIKey: CQOPFYLKURBQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-fluorophenyl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-fluorophenyl)-6-(trimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-fluorophenyl)-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.179882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.957797
• LogD (pH = 7.4): 2.9589806
• Log P: 2.9589956
• 摩尔折射率: 103.398 cm^3
• 极化性: 36.058186 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2
• 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