1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 737117
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N6OS/c1-17-22-19(16-29-17)14-25-10-12-26(13-11-25)21(28)20-15-27(24-23-20)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,15-16H,5,8-14H2,1H3
• InChIKey: QYYQBPBJULMRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.460298
• LogD (pH = 7.4): 2.5946848
• Log P: 2.5966978
• 摩尔折射率: 125.5764 cm^3
• 极化性: 43.21424 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7