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

• ChemBase编号: 843263
• 分子式: C16H27ClN4O3
• 平均质量: 358.86358
• 单一同位素质量: 358.17716842
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C16H27ClN4O3/c1-11-16(17)12(2)21(18-11)9-15(24)20-7-13(14(8-20)10-23)6-19(3)4-5-22/h13-14,22-23H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: FQQZCYXRVMMZFJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3813896
• LogD (pH = 7.4): -2.7862737
• Log P: -1.1813812
• 摩尔折射率: 105.3707 cm^3
• 极化性: 36.139153 Å^3
• 极化表面积: 81.83 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.34
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7