methyl 4-[4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 478796
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-10-23-17(8-9-20-23)18(24)22-13-11-21(12-14-22)16-6-4-15(5-7-16)19(25)26-2/h4-9H,3,10-14H2,1-2H3
• InChIKey: UEHURSCXCQZQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-propylpyrazole-3-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2401001
• LogD (pH = 7.4): 2.240146
• Log P: 2.2401466
• 摩尔折射率: 111.5572 cm^3
• 极化性: 37.235863 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6