4-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 753363
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: c1(c([nH]nc1C)C)CN1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20FN3/c1-11-16(12(2)19-18-11)10-20-8-7-14(9-20)13-3-5-15(17)6-4-13/h3-6,14H,7-10H2,1-2H3,(H,18,19)
• InChIKey: FEOGSAPOXVCDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazole
• 别名: 4-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.04731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.707412
• LogD (pH = 7.4): 0.7590764
• Log P: 2.5970342
• 摩尔折射率: 80.3533 cm^3
• 极化性: 29.826763 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.42
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3