1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 610705
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H24N6O/c1-13(2)22-11-14(10-18-22)16(23)21-8-6-20(7-9-21)12-15-17-4-5-19(15)3/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: REQFMXCZSKUPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37468255
• LogD (pH = 7.4): 0.20246565
• Log P: 0.22244647
• 摩尔折射率: 100.8418 cm^3
• 极化性: 33.60753 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.59
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4