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

• ChemBase编号: 433831
• 分子式: C21H19F2N3O2S
• 平均质量: 415.4562664
• 单一同位素质量: 415.1166043
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(sc1)C(=O)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H19F2N3O2S/c1-12(27)20-7-13(11-29-20)8-21(28)25-17-3-2-4-18-15(17)10-24-26(18)19-6-5-14(22)9-16(19)23/h5-7,9-11,17H,2-4,8H2,1H3,(H,25,28)
• InChIKey: SKSBRZLFVGFBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3467624
• LogD (pH = 7.4): 3.3468373
• Log P: 3.3468385
• 摩尔折射率: 106.9976 cm^3
• 极化性: 40.261 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.42
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5