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

• ChemBase编号: 365357
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)CCc2ccc(cc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N6O2/c1-17(2)23-22(30)20-16-28(25-24-20)15-12-26-10-13-27(14-11-26)21(29)9-8-19-6-4-18(3)5-7-19/h4-7,16-17H,8-15H2,1-3H3,(H,23,30)
• InChIKey: XRETUWNTISEVIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8480215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1494371
• LogD (pH = 7.4): 2.0932164
• Log P: 2.138768
• 摩尔折射率: 128.7934 cm^3
• 极化性: 44.495728 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.91
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7