1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 395590
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H21FN6O/c21-18-7-2-1-5-16(18)13-27-15-19(23-24-27)20(28)26-11-9-25(10-12-26)14-17-6-3-4-8-22-17/h1-8,15H,9-14H2
• InChIKey: STLMHABYGHRUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7803439
• LogD (pH = 7.4): 2.0029116
• Log P: 2.00664
• 摩尔折射率: 114.6308 cm^3
• 极化性: 38.84367 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: 1.25
• LOG S: -2.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5