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

• ChemBase编号: 598423
• 分子式: C17H13F2N5
• 平均质量: 325.3154264
• 单一同位素质量: 325.11390188
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1)c1cc(cc(c1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H13F2N5/c1-8-16(9(2)24-23-8)13-6-15(22-17(21)14(13)7-20)10-3-11(18)5-12(19)4-10/h3-6H,1-2H3,(H2,21,22)(H,23,24)
• InChIKey: YHCXOOZHUTYZGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.884608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9757283
• LogD (pH = 7.4): 2.9779925
• Log P: 2.9780216
• 摩尔折射率: 88.3984 cm^3
• 极化性: 33.9412 Å^3
• 极化表面积: 91.38 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: 2
• Log P: 3.93
• LOG S: -5.19
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2