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

• ChemBase编号: 484050
• 分子式: C17H16F3N5O2S
• 平均质量: 411.4014496
• 单一同位素质量: 411.09768044
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)c1ncsc1
• Canonical SMILES: O=C(c1cscn1)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-25-13-3-1-2-12(24-4-6-27-7-5-24)14(13)15(23-25)22-16(26)11-8-28-10-21-11/h1-3,8,10H,4-7,9H2,(H,22,23,26)
• InChIKey: BDGLBTKCQZFLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.477768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9955955
• LogD (pH = 7.4): 2.9952638
• Log P: 2.9956088
• 摩尔折射率: 110.9257 cm^3
• 极化性: 36.49893 Å^3
• 极化表面积: 72.28 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: 2.29
• LOG S: -4.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5