1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 456339
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c1-11-14(15(19-18-11)12-4-5-12)17(23)21-8-6-20(7-9-21)16(22)13-3-2-10-24-13/h2-3,10,12H,4-9H2,1H3,(H,18,19)
• InChIKey: KWVJIYHXNJSYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-(furan-2-carbonyl)piperazine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(2-furoyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.848754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31805983
• LogD (pH = 7.4): 0.3185367
• Log P: 0.31855804
• 摩尔折射率: 88.9345 cm^3
• 极化性: 32.47564 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.97
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3