3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 610242
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H28N6O2/c1-23(2)19(27)15-26-9-7-25(8-10-26)13-16-5-4-6-17(11-16)20(28)22-18-12-21-24(3)14-18/h4-6,11-12,14H,7-10,13,15H2,1-3H3,(H,22,28)
• InChIKey: CPJRJYBGDTZMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 3-({4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.43941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1613183
• LogD (pH = 7.4): 0.23832916
• Log P: 0.39989984
• 摩尔折射率: 122.7879 cm^3
• 极化性: 41.614334 Å^3
• 极化表面积: 73.71 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.65
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6