ethyl 4-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 422155
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)20-17-28(25-24-20)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,21H,2,13-16H2,1H3
• InChIKey: UUCWEHMMPWGLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.262899
• LogD (pH = 7.4): 3.2628992
• Log P: 3.2628992
• 摩尔折射率: 127.4071 cm^3
• 极化性: 44.12298 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.56
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4