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

• ChemBase编号: 342169
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H23F2N5O/c23-19-8-6-17(7-9-19)14-29-16-21(25-26-29)22(30)28-11-3-10-27(12-13-28)15-18-4-1-2-5-20(18)24/h1-2,4-9,16H,3,10-15H2
• InChIKey: AYIGNQSGCQZJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.982068
• LogD (pH = 7.4): 3.2382822
• Log P: 3.3455021
• 摩尔折射率: 122.3917 cm^3
• 极化性: 41.259 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5