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

• ChemBase编号: 649538
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H20FN5O/c1-12-8-13(2)25(23-12)16-6-7-24(11-16)19(26)17-10-21-22-18(17)14-4-3-5-15(20)9-14/h3-5,8-10,16H,6-7,11H2,1-2H3,(H,21,22)
• InChIKey: IYTCJMKBUVVXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.546328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2571187
• LogD (pH = 7.4): 2.2595713
• Log P: 2.2599142
• 摩尔折射率: 108.898 cm^3
• 极化性: 37.147816 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3