1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-methylpiperazine

• ChemBase编号: 831160
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-14-25(13-12-22-16)21(27)19-15-26(24-23-19)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,15-16,20,22H,12-14H2,1H3
• InChIKey: NOJIEAFZYPFNIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74339926
• LogD (pH = 7.4): 2.4690464
• Log P: 3.0934327
• 摩尔折射率: 115.8878 cm^3
• 极化性: 40.048946 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4