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

• ChemBase编号: 784877
• 分子式: C21H23ClN6O
• 平均质量: 410.89992
• 单一同位素质量: 410.16218707
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H23ClN6O/c1-16-5-4-8-23-19(16)14-26-9-11-27(12-10-26)21(29)20-15-28(25-24-20)13-17-6-2-3-7-18(17)22/h2-8,15H,9-14H2,1H3
• InChIKey: OZFYEJGHZRRFHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6211662
• LogD (pH = 7.4): 2.974363
• Log P: 2.981404
• 摩尔折射率: 124.2604 cm^3
• 极化性: 42.804256 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.15
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5