N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 520848
• 分子式: C21H20F2N4O3
• 平均质量: 414.4053064
• 单一同位素质量: 414.15034696
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(nc(cc1)OC)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H20F2N4O3/c1-29-19-9-7-13(21(26-19)30-2)20(28)25-16-4-3-5-17-14(16)11-24-27(17)18-8-6-12(22)10-15(18)23/h6-11,16H,3-5H2,1-2H3,(H,25,28)
• InChIKey: BJSUZGHDLXAYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.321063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.551965
• LogD (pH = 7.4): 3.552043
• Log P: 3.5520444
• 摩尔折射率: 107.05 cm^3
• 极化性: 39.967278 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.5
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3