(2-{[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 399753
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)Cc1ccccc1CO)C
• InChI: InChI=1S/C20H28N4O2/c1-3-8-24-14-19(16(2)21-24)20(26)23-11-9-22(10-12-23)13-17-6-4-5-7-18(17)15-25/h4-7,14,25H,3,8-13,15H2,1-2H3
• InChIKey: RQJVRZSYHOFAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47721988
• LogD (pH = 7.4): 1.4629643
• Log P: 1.5140418
• 摩尔折射率: 115.1759 cm^3
• 极化性: 39.23237 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6