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

• ChemBase编号: 759383
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-16-18(20(26)24(21(16)2)17-8-5-4-6-9-17)14-22-10-7-11-23(13-12-22)19(25)15-27-3/h4-6,8-9H,7,10-15H2,1-3H3
• InChIKey: YVEBTDORGDRBMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1755977
• LogD (pH = 7.4): -0.47127515
• Log P: 0.002349824
• 摩尔折射率: 105.9155 cm^3
• 极化性: 40.175175 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 5