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

• ChemBase编号: 658508
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(nn(c1)CC)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cn(nc1C)CC)CC
• InChI: InChI=1S/C17H30N4O3/c1-4-19(6-7-22)8-14-9-20(10-15(14)12-23)17(24)16-11-21(5-2)18-13(16)3/h11,14-15,22-23H,4-10,12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: NQRIFSIUCSGTTM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(hydroxymethyl)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): -4.408408
• LogD (pH = 7.4): -2.9636629
• Log P: -1.0917717
• 摩尔折射率: 106.085 cm^3
• 极化性: 35.822807 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: -1.1
• LOG S: -2.04
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 8