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

• ChemBase编号: 367701
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-14-19-15(13-26-14)11-22-7-9-23(10-8-22)18(25)17-12-24(21-20-17)16-5-3-2-4-6-16/h2-6,12-13H,7-11H2,1H3
• InChIKey: PZEHBNZKLPWMKE-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-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(1-phenyl-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): 1.6640935
• LogD (pH = 7.4): 1.7950008
• Log P: 1.7969533
• 摩尔折射率: 101.0661 cm^3
• 极化性: 38.51478 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4