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

• ChemBase编号: 846325
• 分子式: C19H20FN7O
• 平均质量: 381.4068032
• 单一同位素质量: 381.17133652
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H20FN7O/c20-16-5-3-15(4-6-16)13-27-14-17(23-24-27)18(28)25-9-2-10-26(12-11-25)19-21-7-1-8-22-19/h1,3-8,14H,2,9-13H2
• InChIKey: YSFDZISISMSGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.12254
• LogD (pH = 7.4): 2.1246955
• Log P: 2.124723
• 摩尔折射率: 114.6715 cm^3
• 极化性: 37.615723 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -4.15
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4