3-phenyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 352708
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(18-14-24(22-21-18)16-9-5-2-6-10-16)23-12-11-20-17(13-23)15-7-3-1-4-8-15/h1-10,14,17,20H,11-13H2
• InChIKey: ZCDIWJYQXWDUJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90414685
• LogD (pH = 7.4): 2.3940072
• Log P: 2.610343
• 摩尔折射率: 96.3147 cm^3
• 极化性: 37.127357 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3