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

• ChemBase编号: 433254
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(F)(F)F)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(F)(F)F)CC2)C)NCCc1ccccc1
• InChI: InChI=1S/C19H23F3N4O/c1-26-16-8-7-14(24-12-19(20,21)22)11-15(16)17(25-26)18(27)23-10-9-13-5-3-2-4-6-13/h2-6,14,24H,7-12H2,1H3,(H,23,27)
• InChIKey: KZALCKKDKLPNPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9049697
• LogD (pH = 7.4): 2.9837284
• Log P: 2.984831
• 摩尔折射率: 108.9975 cm^3
• 极化性: 35.949814 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.55
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6