3-(2-fluoro-4-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 690574
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C22H24FN3O2/c1-27-16-9-10-17(19(23)12-16)22-15(13-24-25-22)14-26-11-5-7-20(26)18-6-3-4-8-21(18)28-2/h3-4,6,8-10,12-13,20H,5,7,11,14H2,1-2H3,(H,24,25)
• InChIKey: QRQCJGLKYYSVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-4-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-(2-fluoro-4-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• 别名: 3-(2-fluoro-4-methoxyphenyl)-4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.2079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.685046
• LogD (pH = 7.4): 3.4581835
• Log P: 4.2692995
• 摩尔折射率: 108.0189 cm^3
• 极化性: 42.36668 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -3.38
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4