1-[3-({3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 536424
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: C[C@@H]1CC[C@H](N1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-7-8-13(2)22(12)19(24)18-10-16(20-21-18)11-25-17-6-4-5-15(9-17)14(3)23/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,20,21)/t12-,13-/m1/s1
• InChIKey: OBRKCTNLQWIYHA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 10.075989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.244658
• LogD (pH = 7.4): 2.2437782
• Log P: 2.2446706
• 摩尔折射率: 95.9799 cm^3
• 极化性: 36.154793 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5