5-(2-fluorophenoxymethyl)-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 758396
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H22FN3O2/c1-15-7-2-3-8-17(15)20-10-6-12-26(20)22(27)19-13-16(24-25-19)14-28-21-11-5-4-9-18(21)23/h2-5,7-9,11,13,20H,6,10,12,14H2,1H3,(H,24,25)
• InChIKey: DTCUWKQSVWUDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2H-pyrazole
• 别名: 5-[(2-fluorophenoxy)methyl]-3-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.073911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.294224
• LogD (pH = 7.4): 4.2933397
• Log P: 4.2942367
• 摩尔折射率: 106.2799 cm^3
• 极化性: 39.744537 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5