1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 755874
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(C(=O)CCCn2nccc2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H25FN4O/c20-18-7-5-17(6-8-18)16-22-10-3-11-23(15-14-22)19(25)4-1-12-24-13-2-9-21-24/h2,5-9,13H,1,3-4,10-12,14-16H2
• InChIKey: USAFZAAFSTZMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.041730493
• LogD (pH = 7.4): 1.5356427
• Log P: 1.819427
• 摩尔折射率: 107.8605 cm^3
• 极化性: 36.80769 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6