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

• ChemBase编号: 635836
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C23H27FN4O/c1-18-22(23(29)28(25(18)2)21-7-4-3-5-8-21)17-26-13-6-14-27(16-15-26)20-11-9-19(24)10-12-20/h3-5,7-12H,6,13-17H2,1-2H3
• InChIKey: ZOCIBUUKTTTYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07806389
• LogD (pH = 7.4): 1.610846
• Log P: 2.9833992
• 摩尔折射率: 115.9058 cm^3
• 极化性: 43.126225 Å^3
• 极化表面积: 30.03 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.5
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 4