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

• ChemBase编号: 372273
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nn(c(c1)c1cccs1)C)CC
• InChI: InChI=1S/C19H28N4O3S/c1-3-22(6-7-24)10-14-11-23(12-15(14)13-25)19(26)16-9-17(21(2)20-16)18-5-4-8-27-18/h4-5,8-9,14-15,24-25H,3,6-7,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AINYHCMCMUEFOJ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1662273
• LogD (pH = 7.4): -1.7216141
• Log P: 0.15027496
• 摩尔折射率: 118.2765 cm^3
• 极化性: 41.81045 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: -0.98
• LOG S: -2.54
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 8