1-({1-[2-(4-fluorophenyl)azetidine-1-carbonyl]cyclopropyl}methyl)-1H-pyrazole

• ChemBase编号: 538578
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: C1(C(=O)N2C(CC2)c2ccc(cc2)F)(CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H18FN3O/c18-14-4-2-13(3-5-14)15-6-11-21(15)16(22)17(7-8-17)12-20-10-1-9-19-20/h1-5,9-10,15H,6-8,11-12H2
• InChIKey: ZHCMMUDIFMNPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(4-fluorophenyl)azetidine-1-carbonyl]cyclopropyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({1-[2-(4-fluorophenyl)azetidine-1-carbonyl]cyclopropyl}methyl)pyrazole
• 别名: 1-[(1-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}cyclopropyl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2070298
• LogD (pH = 7.4): 2.2071614
• Log P: 2.207163
• 摩尔折射率: 92.0299 cm^3
• 极化性: 30.882755 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4