4-chloro-1-[2-(4-cyclopropanecarbonyl-3-fluorophenyl)ethyl]-1H-pyrazole

• ChemBase编号: 688842
• 分子式: C15H14ClFN2O
• 平均质量: 292.7358632
• 单一同位素质量: 292.07786898
• SMILES: c1(C(=O)C2CC2)c(cc(cc1)CCn1ncc(c1)Cl)F
• Canonical SMILES: Clc1cnn(c1)CCc1ccc(c(c1)F)C(=O)C1CC1
• InChI: InChI=1S/C15H14ClFN2O/c16-12-8-18-19(9-12)6-5-10-1-4-13(14(17)7-10)15(20)11-2-3-11/h1,4,7-9,11H,2-3,5-6H2
• InChIKey: IYBJRJLJOBLFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-[2-(4-cyclopropanecarbonyl-3-fluorophenyl)ethyl]-1H-pyrazole
• IUPAC传统名: 4-chloro-1-[2-(4-cyclopropanecarbonyl-3-fluorophenyl)ethyl]pyrazole
• 别名: {4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-fluorophenyl}(cyclopropyl)methanone

理论计算性质

JChem

• Acid pKa: 17.14872
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4984157
• LogD (pH = 7.4): 3.4984303
• Log P: 3.4984305
• 摩尔折射率: 87.1522 cm^3
• 极化性: 28.555132 Å^3
• 极化表面积: 34.89 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.68
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 5