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

• ChemBase编号: 667095
• 分子式: C21H31FN6O
• 平均质量: 402.5088432
• 单一同位素质量: 402.25433786
• SMILES: c1(nnn(c1)CCN1CCN(C(Cc2c(F)cccc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(Cc1ccccc1F)C)C
• InChI: InChI=1S/C21H31FN6O/c1-16(2)23-21(29)20-15-28(25-24-20)13-10-26-8-11-27(12-9-26)17(3)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3,(H,23,29)
• InChIKey: CKADBAYSFLXOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.848089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18900925
• LogD (pH = 7.4): 1.9571979
• Log P: 2.691955
• 摩尔折射率: 124.1609 cm^3
• 极化性: 42.63599 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.91
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7