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

• ChemBase编号: 397771
• 分子式: C22H18F2N4O
• 平均质量: 392.4013264
• 单一同位素质量: 392.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3[nH]ccc3cc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H18F2N4O/c23-15-6-7-21(17(24)11-15)28-20-3-1-2-18(16(20)12-26-28)27-22(29)14-5-4-13-8-9-25-19(13)10-14/h4-12,18,25H,1-3H2,(H,27,29)
• InChIKey: ZDPGSCJNPJWGSD-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]-1H-indole-6-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-indole-6-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.70691
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9948301
• LogD (pH = 7.4): 3.9949052
• Log P: 3.9949062
• 摩尔折射率: 106.74 cm^3
• 极化性: 40.902775 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 4.36
• LOG S: -6.88
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3