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

• ChemBase编号: 740535
• 分子式: C22H17F2N3O
• 平均质量: 377.3866864
• 单一同位素质量: 377.13396862
• SMILES: n1(c2c(cn1)C(NC(=O)C#Cc1ccccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H17F2N3O/c23-16-10-11-21(18(24)13-16)27-20-8-4-7-19(17(20)14-25-27)26-22(28)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,13-14,19H,4,7-8H2,(H,26,28)
• InChIKey: UTDDMILKVSJZLJ-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]-3-phenylprop-2-ynamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenylprop-2-ynamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 12.3091135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4174433
• LogD (pH = 7.4): 4.417514
• Log P: 4.417519
• 摩尔折射率: 100.7876 cm^3
• 极化性: 38.507584 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4