5-(2-chloro-4-methoxyphenoxymethyl)-3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 717692
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(=O)N2[C@H](CC[C@H]2C)C)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1[C@H](C)CC[C@@H]1C
• InChI: InChI=1S/C18H22ClN3O3/c1-11-4-5-12(2)22(11)18(23)16-8-13(20-21-16)10-25-17-7-6-14(24-3)9-15(17)19/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,21)/t11-,12+
• InChIKey: CGBNLFIXAOJSHB-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(2-chloro-4-methoxyphenoxymethyl)-5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2H-pyrazole
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-3-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.075965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.133384
• LogD (pH = 7.4): 3.132504
• Log P: 3.1333964
• 摩尔折射率: 96.8451 cm^3
• 极化性: 36.861465 Å^3
• 极化表面积: 67.45 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: 2.07
• LOG S: -3.62
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5