5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 462764
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: OC(=O)c1nc[nH]c1C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN4O3/c18-13-5-2-1-4-12(13)10-21-6-3-7-22(9-8-21)16(23)14-15(17(24)25)20-11-19-14/h1-2,4-5,11H,3,6-10H2,(H,19,20)(H,24,25)
• InChIKey: NHPWJCHYRNUSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.178119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7326915
• LogD (pH = 7.4): -2.0830786
• Log P: -1.7472869
• 摩尔折射率: 90.3908 cm^3
• 极化性: 33.523796 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4