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

• ChemBase编号: 626906
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c2cc(C(=O)N3C(CC3)c3ccc(cc3)F)n[nH]2)c(n(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H18FN5O/c1-11-14(10-20-23(11)2)15-9-16(22-21-15)18(25)24-8-7-17(24)12-3-5-13(19)6-4-12/h3-6,9-10,17H,7-8H2,1-2H3,(H,21,22)
• InChIKey: FKQBPZQDAVBXLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.69649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9711418
• LogD (pH = 7.4): 1.9691606
• Log P: 1.9712974
• 摩尔折射率: 104.7076 cm^3
• 极化性: 35.30755 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3