2-({[(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 568149
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n[nH]c2c1CCC2)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)c1n[nH]c2c1CCC2)CC
• InChI: InChI=1S/C17H28N4O3/c1-2-20(6-7-22)8-12-9-21(10-13(12)11-23)17(24)16-14-4-3-5-15(14)18-19-16/h12-13,22-23H,2-11H2,1H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: UPECCQLWCGPWLD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 13.921303
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.862502
• LogD (pH = 7.4): -2.4178855
• Log P: -0.5459964
• 摩尔折射率: 94.0696 cm^3
• 极化性: 35.11194 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: -1.44
• LOG S: -1.73
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7