3-({4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 420715
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)O)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-13-19(22(3)21-17)20(26)24-9-7-23(8-10-24)14-16-5-4-6-18(25)12-16/h4-6,12-13,15,25H,7-11,14H2,1-3H3
• InChIKey: GHVTXGPBUPFMRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6684846
• LogD (pH = 7.4): 2.4195578
• Log P: 2.4506207
• 摩尔折射率: 114.7223 cm^3
• 极化性: 39.224163 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5