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

• ChemBase编号: 518068
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)CCc2ccccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N6O2/c1-17(2)22-21(29)19-16-27(24-23-19)15-12-25-10-13-26(14-11-25)20(28)9-8-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3,(H,22,29)
• InChIKey: XNDHFCGJZLNDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-phenylpropanoyl)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-phenylpropanoyl)piperazin-1-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-{2-[4-(3-phenylpropanoyl)-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): 0.63601565
• LogD (pH = 7.4): 1.579795
• Log P: 1.6253467
• 摩尔折射率: 123.7522 cm^3
• 极化性: 42.7337 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: 2.46
• LOG S: -3.36
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7