1-ethyl-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 744908
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(F)(F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(F)(F)F)CC2)CC
• InChI: InChI=1S/C13H19F3N4O/c1-3-20-10-5-4-8(18-7-13(14,15)16)6-9(10)11(19-20)12(21)17-2/h8,18H,3-7H2,1-2H3,(H,17,21)
• InChIKey: GEILDNHJHQXWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2488767
• LogD (pH = 7.4): 1.3274057
• Log P: 1.3285047
• 摩尔折射率: 84.3785 cm^3
• 极化性: 26.52721 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.37
• LOG S: -3.47
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3