2-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 844507
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(cc1)OCCO)C)C1CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H23N3O2/c1-20(12-15-10-17(19-18-15)14-4-5-14)11-13-2-6-16(7-3-13)22-9-8-21/h2-3,6-7,10,14,21H,4-5,8-9,11-12H2,1H3,(H,18,19)
• InChIKey: KJYIXXHKOLEABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]ethanol
• 别名: 2-(4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.03451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2898158
• LogD (pH = 7.4): 1.6544571
• Log P: 1.800329
• 摩尔折射率: 87.4771 cm^3
• 极化性: 33.468666 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.05
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8