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

• ChemBase编号: 738214
• 分子式: C22H31F3N6O
• 平均质量: 452.5163496
• 单一同位素质量: 452.2511443
• SMILES: c1(nnn(c1)CCN1CCN(C(Cc2cc(C(F)(F)F)ccc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H31F3N6O/c1-16(2)26-21(32)20-15-31(28-27-20)12-9-29-7-10-30(11-8-29)17(3)13-18-5-4-6-19(14-18)22(23,24)25/h4-6,14-17H,7-13H2,1-3H3,(H,26,32)
• InChIKey: QQIHLVBKDXNVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6315996
• LogD (pH = 7.4): 2.3966572
• Log P: 3.4271016
• 摩尔折射率: 129.9182 cm^3
• 极化性: 44.010994 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.86
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7