(2-{[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 506079
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H24N4O2/c24-13-16-4-2-1-3-15(16)12-22-7-9-23(10-8-22)19(25)18-11-17(20-21-18)14-5-6-14/h1-4,11,14,24H,5-10,12-13H2,(H,20,21)
• InChIKey: ALBGEMVLFBJECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 9.6854925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15730704
• LogD (pH = 7.4): 1.155487
• Log P: 1.2108327
• 摩尔折射率: 97.964 cm^3
• 极化性: 36.747505 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.42
• LOG S: -2.89
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5