1-methyl-2-phenyl-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 534663
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)15-11-16(20-19-15)18(23)22-10-9-21(3)17(12-22)14-7-5-4-6-8-14/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: TWFLJTBKLOHGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazole-3-carbonyl)-1-methyl-2-phenylpiperazine
• 别名: 4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 9.720521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1325097
• LogD (pH = 7.4): 2.3911328
• Log P: 2.5016754
• 摩尔折射率: 92.6205 cm^3
• 极化性: 35.016453 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.24
• LOG S: -2.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3