{3-[(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 822370
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-6-7-23(26-10-3-9-24-26)21(14-22)16-25-11-8-19(15-25)12-18-4-2-5-20(13-18)17-27/h2-7,9-10,13-14,19,27H,8,11-12,15-17H2,1H3
• InChIKey: OBPDGIAOIRJFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [3-({1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061017998
• LogD (pH = 7.4): 1.4061103
• Log P: 3.424583
• 摩尔折射率: 112.9501 cm^3
• 极化性: 43.759003 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.38
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7