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

• ChemBase编号: 675642
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2[C@H](CC[C@H]2C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1[C@H](C)CC[C@@H]1C
• InChI: InChI=1S/C18H23N3O3/c1-12-8-9-13(2)21(12)18(22)15-10-14(19-20-15)11-24-17-7-5-4-6-16(17)23-3/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,20)/t12-,13+
• InChIKey: WXJLXZJYUUOLKR-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.075944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5293393
• LogD (pH = 7.4): 2.5284593
• Log P: 2.5293517
• 摩尔折射率: 92.0403 cm^3
• 极化性: 34.939655 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: 1.15
• LOG S: -2.58
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5