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

• ChemBase编号: 333316
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)22-12-16(11-19-22)18(23)21-10-9-20(3)13-17(21)15-7-5-4-6-8-15/h4-8,11-12,14,17H,9-10,13H2,1-3H3
• InChIKey: ZIEKPNLJIYMIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80599135
• LogD (pH = 7.4): 2.010855
• Log P: 2.103841
• 摩尔折射率: 103.3335 cm^3
• 极化性: 35.014565 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3