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

• ChemBase编号: 672830
• 分子式: C15H25ClN4O3
• 平均质量: 344.837
• 单一同位素质量: 344.16151836
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C15H25ClN4O3/c1-10-13(16)14(19(3)17-10)15(23)20-7-11(12(8-20)9-22)6-18(2)4-5-21/h11-12,21-22H,4-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: UEECZQVKSRSTSO-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4809194
• LogD (pH = 7.4): -2.8862214
• Log P: -1.2813419
• 摩尔折射率: 101.2701 cm^3
• 极化性: 34.126873 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.89
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6