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

• ChemBase编号: 599887
• 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)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O3/c1-23(5-6-25)9-14-10-24(11-15(14)12-26)19(27)17-8-21-22-18(17)13-3-2-4-16(20)7-13/h2-4,7-8,14-15,25-26H,5-6,9-12H2,1H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: VMUJBKNAVZEOEN-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0842195
• LogD (pH = 7.4): -1.4898036
• Log P: -0.032203592
• 摩尔折射率: 101.7609 cm^3
• 极化性: 39.212563 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
• Acid pKa: 10.565107

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.53
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7