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

• ChemBase编号: 844101
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(=O)NCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCNC(=O)CC1)c1ccccc1
• InChI: InChI=1S/C22H23FN4O2/c1-29-18-7-8-19(20(23)13-18)22-16(14-26-11-9-21(28)24-10-12-26)15-27(25-22)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,24,28)
• InChIKey: QSIWOQXAABYQKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.689086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81333053
• LogD (pH = 7.4): 2.5138538
• Log P: 2.978772
• 摩尔折射率: 109.9401 cm^3
• 极化性: 43.577023 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -2.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4