4-[(2-fluorophenyl)methyl]-1-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 588289
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H21FN4O2/c23-20-5-2-1-4-18(20)16-26-15-14-25(13-10-21(26)28)22(29)17-6-8-19(9-7-17)27-12-3-11-24-27/h1-9,11-12H,10,13-16H2
• InChIKey: ZGNGEIYZEOJZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[4-(pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.408055
• LogD (pH = 7.4): 2.4081118
• Log P: 2.4081125
• 摩尔折射率: 108.5511 cm^3
• 极化性: 41.019924 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4