1-[(4-fluorophenyl)methyl]-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-2-one

• ChemBase编号: 409549
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c1-23-7-2-8-26-17(13-23)11-18(22-26)20(28)25-10-9-24(19(27)14-25)12-15-3-5-16(21)6-4-15/h3-6,11H,2,7-10,12-14H2,1H3
• InChIKey: ACMGBYMGQBDULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.402098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87995636
• LogD (pH = 7.4): 0.49743858
• Log P: 0.6488243
• 摩尔折射率: 115.338 cm^3
• 极化性: 38.893997 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3