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

• ChemBase编号: 616578
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1ccc(SC)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H22FN3OS/c1-28-16-11-9-15(10-12-16)13-22(27)25-19-6-4-8-20-17(19)14-24-26(20)21-7-3-2-5-18(21)23/h2-3,5,7,9-12,14,19H,4,6,8,13H2,1H3,(H,25,27)
• InChIKey: JXNCDUVMYDJRRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3617487
• LogD (pH = 7.4): 4.361824
• Log P: 4.361825
• 摩尔折射率: 112.2474 cm^3
• 极化性: 42.981655 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4