3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole

• ChemBase编号: 699495
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2C(CCC2)(C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCC1(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)9-6-10-21(18)17(22)14-11-13(19-20-14)12-24-16-8-5-4-7-15(16)23-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: NOOANUAVGYEXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.075963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.393341
• LogD (pH = 7.4): 2.3924608
• Log P: 2.3933535
• 摩尔折射率: 92.2597 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: 1.2
• LOG S: -2.63
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5