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

• ChemBase编号: 603272
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H26FN5O/c1-18-5-2-3-6-20(18)16-29-17-22(25-26-29)23(30)28-12-4-11-27(13-14-28)15-19-7-9-21(24)10-8-19/h2-3,5-10,17H,4,11-16H2,1H3
• InChIKey: MMRGZUCZLSSSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-{[1-(2-methylbenzyl)-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): 2.1816711
• LogD (pH = 7.4): 3.5630596
• Log P: 3.7162216
• 摩尔折射率: 127.2165 cm^3
• 极化性: 43.318092 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: 3.04
• LOG S: -3.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5