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

• ChemBase编号: 594740
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(CC(=O)N2CCN(Cc3ccc(F)cc3)CCC2)c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25FN4O/c1-14-18(15(2)22-21-14)12-19(25)24-9-3-8-23(10-11-24)13-16-4-6-17(20)7-5-16/h4-7H,3,8-13H2,1-2H3,(H,21,22)
• InChIKey: MAYPPBARCZUMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17660555
• LogD (pH = 7.4): 1.389844
• Log P: 1.6607735
• 摩尔折射率: 98.1543 cm^3
• 极化性: 36.64881 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: 2.27
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4