2-({[(3R,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 516198
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O3/c1-23(6-7-25)9-13-10-24(11-14(13)12-26)19(27)18-8-17(21-22-18)15-4-2-3-5-16(15)20/h2-5,8,13-14,25-26H,6-7,9-12H2,1H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: JNIBVUPKLFERSQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 9.324952
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1624498
• LogD (pH = 7.4): -1.5752665
• Log P: -0.5303457
• 摩尔折射率: 101.6384 cm^3
• 极化性: 39.21863 Å^3
• 极化表面积: 92.69 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: 3
• Log P: -0.68
• LOG S: -2.67
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7