1-(5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 533127
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(n[nH]1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)20-13-26(21(28)19-11-18(15(3)27)23-24-19)10-4-9-25(20)12-16-5-7-17(22)8-6-16/h5-8,11,14,20H,4,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: CRSDKVGKXGHXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-(5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.9957786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72992504
• LogD (pH = 7.4): 2.1114395
• Log P: 2.0438821
• 摩尔折射率: 107.6844 cm^3
• 极化性: 40.364212 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5