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

• ChemBase编号: 744900
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)C)c1ccccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H32N4O3/c1-16-21(17(2)26(23-16)20-7-5-4-6-8-20)11-22(29)25-13-18(19(14-25)15-28)12-24(3)9-10-27/h4-8,18-19,27-28H,9-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: MFWGEBAFKRDTJX-RTBURBONSA-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-{[(2-hydroxyethyl)(methyl)amino]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-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1681628
• LogD (pH = 7.4): -1.5726008
• Log P: 0.032297485
• 摩尔折射率: 115.2472 cm^3
• 极化性: 44.428555 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.82
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 8