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

• ChemBase编号: 849545
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1CCCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4O/c1-17-15-18(2)26(23-17)12-5-9-21(27)25-11-6-10-24(13-14-25)16-19-7-3-4-8-20(19)22/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
• InChIKey: PEJVTMUXMSBXSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46134377
• LogD (pH = 7.4): 1.9442304
• Log P: 2.1503584
• 摩尔折射率: 117.6017 cm^3
• 极化性: 40.327774 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: 2.94
• LOG S: -4.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6