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

• ChemBase编号: 387801
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C23H25FN4O/c1-16-5-3-8-21(11-16)28-15-19(14-27-10-9-22(29)25-13-17(27)2)23(26-28)18-6-4-7-20(24)12-18/h3-8,11-12,15,17H,9-10,13-14H2,1-2H3,(H,25,29)
• InChIKey: ZAQZPOHXVPOQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8347845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.298354
• LogD (pH = 7.4): 3.066015
• Log P: 4.0664396
• 摩尔折射率: 112.9369 cm^3
• 极化性: 44.675877 Å^3
• 极化表面积: 50.16 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: 2.88
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4