6-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 747630
• 分子式: C19H15F2N5
• 平均质量: 351.3527064
• 单一同位素质量: 351.12955195
• SMILES: n1(c2c(cn1)C(Nc1ncc(C#N)cc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc(nc1)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C19H15F2N5/c20-13-5-6-18(15(21)8-13)26-17-3-1-2-16(14(17)11-24-26)25-19-7-4-12(9-22)10-23-19/h4-8,10-11,16H,1-3H2,(H,23,25)
• InChIKey: GIZAXUAMNYLZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}pyridine-3-carbonitrile
• 别名: 6-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.40155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5268085
• LogD (pH = 7.4): 3.5274787
• Log P: 3.5274873
• 摩尔折射率: 95.7504 cm^3
• 极化性: 34.97779 Å^3
• 极化表面积: 66.53 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: 4.44
• LOG S: -5.82
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 3