1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 824945
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H20FN5O/c1-12-9-13(2)25(23-12)11-16-10-17(22-21-16)19(26)24-8-7-18(24)14-3-5-15(20)6-4-14/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: PSJSDWSRAPFEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-3,5-dimethylpyrazole
• 别名: 1-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.084886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.177113
• LogD (pH = 7.4): 2.1712198
• Log P: 2.1799152
• 摩尔折射率: 108.7755 cm^3
• 极化性: 35.74767 Å^3
• 极化表面积: 66.81 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: 0.41
• LOG S: -2.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4