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

• ChemBase编号: 451195
• 分子式: C21H17F2N5O
• 平均质量: 393.3893864
• 单一同位素质量: 393.14011663
• SMILES: n1(c2c(cn1)C(NC(=O)c1n[nH]c3c1cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H17F2N5O/c22-12-8-9-19(15(23)10-12)28-18-7-3-6-16(14(18)11-24-28)25-21(29)20-13-4-1-2-5-17(13)26-27-20/h1-2,4-5,8-11,16H,3,6-7H2,(H,25,29)(H,26,27)
• InChIKey: UATLNKOXURAFPQ-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-indazole-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-indazole-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.219028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6048992
• LogD (pH = 7.4): 3.5986779
• Log P: 3.6050565
• 摩尔折射率: 105.2966 cm^3
• 极化性: 40.040657 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -7.01
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3