3-[(dimethylamino)methyl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 482352
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(nccc1)c1cc(CN2CC(CC2)(CN(C)C)O)ccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H24N4O/c1-19(2)13-17(22)7-10-20(14-17)12-15-5-3-6-16(11-15)21-9-4-8-18-21/h3-6,8-9,11,22H,7,10,12-14H2,1-2H3
• InChIKey: KJSFAJNTGYHOFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8467083
• LogD (pH = 7.4): -1.1649785
• Log P: 1.2009742
• 摩尔折射率: 89.73 cm^3
• 极化性: 35.094913 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5