1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-(propan-2-yl)-1H-imidazole

• ChemBase编号: 848537
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H22FN5O/c1-13(2)19-22-8-10-25(19)12-16-11-17(24-23-16)20(27)26-9-7-18(26)14-3-5-15(21)6-4-14/h3-6,8,10-11,13,18H,7,9,12H2,1-2H3,(H,23,24)
• InChIKey: LDYCAOKUVBUXPX-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)-2-(propan-2-yl)-1H-imidazole
• IUPAC传统名: 1-({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-2-isopropylimidazole
• 别名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.48261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9312325
• LogD (pH = 7.4): 2.744286
• Log P: 2.8929167
• 摩尔折射率: 101.6245 cm^3
• 极化性: 37.665756 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.38
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5