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

• ChemBase编号: 642609
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23FN6O/c22-19-8-2-1-6-17(19)14-28-16-20(24-25-28)21(29)27-11-5-10-26(12-13-27)15-18-7-3-4-9-23-18/h1-4,6-9,16H,5,10-15H2
• InChIKey: OZAOQJUYLDMIFU-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)-1,4-diazepane
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1790342
• LogD (pH = 7.4): 2.0312204
• Log P: 2.0665998
• 摩尔折射率: 119.4962 cm^3
• 极化性: 40.678535 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: 1.09
• LOG S: -2.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5