1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 712014
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-17-16(12-20-21-17)18(24)23-9-3-8-22(10-11-23)13-14-4-6-15(19)7-5-14/h4-7,12H,2-3,8-11,13H2,1H3,(H,20,21)
• InChIKey: DBEFQZCEQIVXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 11.526536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5451017
• LogD (pH = 7.4): 1.9941673
• Log P: 2.1815827
• 摩尔折射率: 93.5801 cm^3
• 极化性: 34.684483 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4