2-(methylsulfanyl)-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 785222
• 分子式: C16H19F3N4O2S
• 平均质量: 388.4078696
• 单一同位素质量: 388.11808153
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2S/c1-26-9-13(24)20-15-14-11(22-5-7-25-8-6-22)3-2-4-12(14)23(21-15)10-16(17,18)19/h2-4H,5-10H2,1H3,(H,20,21,24)
• InChIKey: IEVANXNPNJVBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
• 别名: 2-(methylthio)-N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.220667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7103555
• LogD (pH = 7.4): 2.7103035
• Log P: 2.710366
• 摩尔折射率: 107.899 cm^3
• 极化性: 35.779324 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6