3-[({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amino]propan-1-ol

• ChemBase编号: 551578
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c(c2cc(c3ccc(cc3)CNCCCO)ccc2)cc[nH]1
• Canonical SMILES: OCCCNCc1ccc(cc1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C19H21N3O/c23-12-2-10-20-14-15-5-7-16(8-6-15)17-3-1-4-18(13-17)19-9-11-21-22-19/h1,3-9,11,13,20,23H,2,10,12,14H2,(H,21,22)
• InChIKey: XQWILZPITBAVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amino]propan-1-ol
• IUPAC传统名: 3-[({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amino]propan-1-ol
• 别名: 3-({[3'-(1H-pyrazol-3-yl)-4-biphenylyl]methyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.780309
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.262995
• LogD (pH = 7.4): 0.9411125
• Log P: 2.8859375
• 摩尔折射率: 94.0515 cm^3
• 极化性: 38.68806 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 3
• Log P: 3.33
• LOG S: -3.28
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7