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

• ChemBase编号: 647895
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18(28)27-13-5-12-26(14-15-27)17-22-16-24-25-23(22)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,16H,5,12-15,17H2,1H3,(H,24,25)
• InChIKey: OPUQIGGXXHAHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4734535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61197937
• LogD (pH = 7.4): 2.3701947
• Log P: 3.0331013
• 摩尔折射率: 113.3752 cm^3
• 极化性: 45.876564 Å^3
• 极化表面积: 52.23 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: 2.98
• LOG S: -2.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4