[4-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 713345
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]nc(c1)CN1CC(Cc2ccc(cc2)CO)CC1)C(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O/c1-20(2,3)19-11-18(21-22-19)13-23-9-8-17(12-23)10-15-4-6-16(14-24)7-5-15/h4-7,11,17,24H,8-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: WWSOKTNCHJVRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 13.884417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82667524
• LogD (pH = 7.4): 2.5960343
• Log P: 3.3471491
• 摩尔折射率: 99.8338 cm^3
• 极化性: 38.252148 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.99
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6