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

• ChemBase编号: 532502
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cn(nc2)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN5/c1-14-8-15(2)25(22-14)19-6-7-23(13-19)11-16-10-21-24(12-16)18-5-3-4-17(20)9-18/h3-5,8-10,12,19H,6-7,11,13H2,1-2H3
• InChIKey: BZBPYEZLIOOUDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22819054
• LogD (pH = 7.4): 1.9875846
• Log P: 2.6518774
• 摩尔折射率: 108.479 cm^3
• 极化性: 36.903362 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.0
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4