6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 362946
• 分子式: C28H28FN5O2
• 平均质量: 485.5526232
• 单一同位素质量: 485.22270338
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C28H28FN5O2/c29-25-10-8-23(9-11-25)28-24(14-31-32-28)16-33-17-26(36-20-21-5-2-1-3-6-21)18-34(27(35)19-33)15-22-7-4-12-30-13-22/h1-14,26H,15-20H2,(H,31,32)
• InChIKey: XGWNSXQDJGTQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.501226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.254949
• LogD (pH = 7.4): 3.4941933
• Log P: 3.5855374
• 摩尔折射率: 136.7819 cm^3
• 极化性: 53.4422 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -3.32
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8