{4-[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 684134
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(nccc1)Cc1cc(CN2CC(Cc3ccc(cc3)CO)CC2)ccc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H27N3O/c27-18-20-7-5-19(6-8-20)13-23-9-12-25(16-23)15-21-3-1-4-22(14-21)17-26-11-2-10-24-26/h1-8,10-11,14,23,27H,9,12-13,15-18H2
• InChIKey: HBVYGPRMBZHVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [4-({1-[3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2359108
• LogD (pH = 7.4): 1.4235514
• Log P: 3.648769
• 摩尔折射率: 121.6412 cm^3
• 极化性: 42.334957 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.6
• LOG S: -3.05
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7