4-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 422656
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(CN2CCN(Cc3c(F)cccc3)CCC2)c[nH]n1)C(=O)O
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H21FN4O2/c18-15-5-2-1-4-13(15)11-21-6-3-7-22(9-8-21)12-14-10-19-20-16(14)17(23)24/h1-2,4-5,10H,3,6-9,11-12H2,(H,19,20)(H,23,24)
• InChIKey: QGTGNCGQRATXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6957417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72269726
• LogD (pH = 7.4): -0.72653216
• Log P: -0.70393014
• 摩尔折射率: 90.9168 cm^3
• 极化性: 33.967533 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.78
• LOG S: -2.29
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5