3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole

• ChemBase编号: 680894
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN1CCCC1
• InChI: InChI=1S/C21H22FN3O/c1-26-20-9-7-19(8-10-20)25-15-17(14-24-11-2-3-12-24)21(23-25)16-5-4-6-18(22)13-16/h4-10,13,15H,2-3,11-12,14H2,1H3
• InChIKey: VCFHSOOCBVZOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)pyrazole
• 别名: 3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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): 1.2483478
• LogD (pH = 7.4): 2.8635771
• Log P: 4.424365
• 摩尔折射率: 101.9472 cm^3
• 极化性: 40.54611 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: 4.86
• LOG S: -4.4
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4