3-{2-[ethyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]-1-hydroxyethyl}phenol

• ChemBase编号: 435573
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(CC(c1cccc(c1)O)O)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N3O3/c1-2-21(12-17(23)13-4-3-5-14(22)10-13)11-15-6-7-18(24-15)16-8-9-19-20-16/h3-10,17,22-23H,2,11-12H2,1H3,(H,19,20)
• InChIKey: ORTAYVHEMLOZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[ethyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]-1-hydroxyethyl}phenol
• IUPAC传统名: 3-{2-[ethyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]-1-hydroxyethyl}phenol
• 别名: 3-[2-(ethyl{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}amino)-1-hydroxyethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.451615
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.64783007
• LogD (pH = 7.4): 1.0520777
• Log P: 2.0467176
• 摩尔折射率: 92.6253 cm^3
• 极化性: 36.50758 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.21
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 7