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

• ChemBase编号: 348977
• 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(Cc2c(n[nH]c2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN5/c1-13-9-14(2)25(23-13)18-7-8-24(12-18)11-16-10-21-22-19(16)15-3-5-17(20)6-4-15/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: BTXCIUVHNQKWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018787827
• LogD (pH = 7.4): 1.76933
• Log P: 2.9033184
• 摩尔折射率: 108.5689 cm^3
• 极化性: 37.578423 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.72
• LOG S: -2.99
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4