N-(propan-2-yl)-1-(2-{4-[2-(trifluoromethoxy)benzenesulfonyl]piperazin-1-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 832982
• 分子式: C19H25F3N6O4S
• 平均质量: 490.4998096
• 单一同位素质量: 490.16100897
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)S(=O)(=O)c1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C19H25F3N6O4S/c1-14(2)23-18(29)15-13-27(25-24-15)10-7-26-8-11-28(12-9-26)33(30,31)17-6-4-3-5-16(17)32-19(20,21)22/h3-6,13-14H,7-12H2,1-2H3,(H,23,29)
• InChIKey: YNITUBCOBFPXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(2-{4-[2-(trifluoromethoxy)benzenesulfonyl]piperazin-1-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{4-[2-(trifluoromethoxy)benzenesulfonyl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-[2-(4-{[2-(trifluoromethoxy)phenyl]sulfonyl}-1-piperazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848021
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0330555
• LogD (pH = 7.4): 2.3802648
• Log P: 2.3871145
• 摩尔折射率: 121.2496 cm^3
• 极化性: 43.318016 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.89
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 6