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

• ChemBase编号: 734578
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-21-9-7-18(8-10-21)16-27-14-13-26(12-11-22(27)28)17-20-15-24-25-23(20)19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25)
• InChIKey: SQBSCKDXMYBEAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21325174
• LogD (pH = 7.4): 1.9785832
• Log P: 3.0025847
• 摩尔折射率: 114.5587 cm^3
• 极化性: 45.109676 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -1.26
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5