3-(2-fluoro-4-methoxyphenyl)-1-phenyl-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole

• ChemBase编号: 357701
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c1-26-18-9-10-19(20(22)13-18)21-16(14-24-11-5-6-12-24)15-25(23-21)17-7-3-2-4-8-17/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3
• InChIKey: KFVXRBFIRRWNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
• IUPAC传统名: 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-4-(pyrrolidin-1-ylmethyl)pyrazole
• 别名: 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-4-(1-pyrrolidinylmethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5082493
• LogD (pH = 7.4): 3.2500606
• Log P: 4.424365
• 摩尔折射率: 101.9472 cm^3
• 极化性: 40.552555 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.7
• LOG S: -4.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4