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

• ChemBase编号: 497711
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: n1(c2c(cn1)C(NC(=O)c1[nH]c(=O)[nH]c1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H15F2N5O2/c18-9-4-5-15(11(19)6-9)24-14-3-1-2-12(10(14)7-21-24)22-16(25)13-8-20-17(26)23-13/h4-8,12H,1-3H2,(H,22,25)(H2,20,23,26)
• InChIKey: SPEAHBVCBYHTER-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-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Log P: 1.5250669
• 摩尔折射率: 89.9892 cm^3
• 极化性: 33.38966 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.128997
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5248965
• LogD (pH = 7.4): 1.5176438

Provided by Chembridge

• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3