1-[2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 505147
• 分子式: C23H29ClN6O2
• 平均质量: 456.96836
• 单一同位素质量: 456.20405188
• SMILES: c1(nnn(c1)CCN1CCN(Cc2oc(c3c(Cl)cccc3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H29ClN6O2/c1-17(2)25-23(31)21-16-30(27-26-21)14-13-28-9-11-29(12-10-28)15-18-7-8-22(32-18)19-5-3-4-6-20(19)24/h3-8,16-17H,9-15H2,1-2H3,(H,25,31)
• InChIKey: WRBGCJIBOZOMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)ethyl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-piperazinyl)ethyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8480625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77044994
• LogD (pH = 7.4): 2.5077426
• Log P: 3.0755348
• 摩尔折射率: 136.9801 cm^3
• 极化性: 49.050606 Å^3
• 极化表面积: 79.43 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: 7
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.05
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7