methyl 4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 457426
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-6-14(2)8-15(7-13)10-23-5-4-22(12-17(23)24)11-16-9-20-21-18(16)19(25)26-3/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)
• InChIKey: SRRUFJZXZQRRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0539927
• LogD (pH = 7.4): 2.1044803
• Log P: 2.1063375
• 摩尔折射率: 100.3676 cm^3
• 极化性: 37.7573 Å^3
• 极化表面积: 78.53 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: 1.38
• LOG S: -2.98
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6