2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 503680
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)C)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-15-20(16(2)25(22-15)19-8-6-5-7-9-19)10-21(27)24-12-17(11-23(3)4)18(13-24)14-26/h5-9,17-18,26H,10-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: MPVAFGJZBFBALL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5719483
• LogD (pH = 7.4): -1.0883235
• Log P: 0.7223995
• 摩尔折射率: 108.9549 cm^3
• 极化性: 41.969357 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6