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

• ChemBase编号: 569350
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCN(CC1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-19(29)27-13-7-12-26(14-15-27)17-21-18-28(22-9-4-3-5-10-22)25-24(21)20-8-6-11-23(16-20)30-2/h3-6,8-11,16,18H,7,12-15,17H2,1-2H3
• InChIKey: AQOYTGDADHJKBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5908173
• LogD (pH = 7.4): 2.3487053
• Log P: 3.009839
• 摩尔折射率: 119.3765 cm^3
• 极化性: 47.653606 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4