(2-{[4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 725010
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C19H26N4O2/c1-2-9-23-18(7-8-20-23)19(25)22-12-10-21(11-13-22)14-16-5-3-4-6-17(16)15-24/h3-8,24H,2,9-15H2,1H3
• InChIKey: QOZOMFBBTWBWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(2-propylpyrazole-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(1-propyl-1H-pyrazol-5-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): 0.25164878
• LogD (pH = 7.4): 1.249822
• Log P: 1.3026727
• 摩尔折射率: 110.4619 cm^3
• 极化性: 37.473225 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: 1.65
• LOG S: -3.11
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6