2-amino-4-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 694209
• 分子式: C21H12F3N5
• 平均质量: 391.3486896
• 单一同位素质量: 391.10448007
• SMILES: c1(c2n(c3ncccc3)ccc2)c(c(nc(c1)c1cc(c(c(c1)F)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccccn1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C21H12F3N5/c22-15-8-12(9-16(23)20(15)24)17-10-13(14(11-25)21(26)28-17)18-4-3-7-29(18)19-5-1-2-6-27-19/h1-10H,(H2,26,28)
• InChIKey: WLONRZWZYYQLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(pyridin-2-yl)pyrrol-2-yl]-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-pyridin-2-yl-1H-pyrrol-2-yl)-6-(3,4,5-trifluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.144747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.699252
• LogD (pH = 7.4): 4.7433205
• Log P: 4.7439127
• 摩尔折射率: 112.9727 cm^3
• 极化性: 39.664913 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.72
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3