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

• ChemBase编号: 535136
• 分子式: C21H20FN3O2S
• 平均质量: 397.4658032
• 单一同位素质量: 397.12602612
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(sc1)C(=O)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H20FN3O2S/c1-13(26)20-9-14(12-28-20)10-21(27)24-17-6-4-8-18-15(17)11-23-25(18)19-7-3-2-5-16(19)22/h2-3,5,7,9,11-12,17H,4,6,8,10H2,1H3,(H,24,27)
• InChIKey: ZOKIDYYBWFCACB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2040606
• LogD (pH = 7.4): 3.2041357
• Log P: 3.2041366
• 摩尔折射率: 106.7812 cm^3
• 极化性: 40.535442 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: 3.3
• LOG S: -6.05
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5