1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 324386
• 分子式: C19H22ClN7O
• 平均质量: 399.87728
• 单一同位素质量: 399.15743604
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22ClN7O/c1-24-7-6-21-18(24)14-25-8-10-26(11-9-25)19(28)17-13-27(23-22-17)12-15-2-4-16(20)5-3-15/h2-7,13H,8-12,14H2,1H3
• InChIKey: FWMAYTOEXLJUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1944938
• LogD (pH = 7.4): 1.7629902
• Log P: 1.7825558
• 摩尔折射率: 119.0768 cm^3
• 极化性: 40.537544 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5