N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 577681
• 分子式: C17H19ClFN3O
• 平均质量: 335.8036632
• 单一同位素质量: 335.12006814
• SMILES: c1(CN(C2CC2)C(=O)CCCc2c[nH]nc2)c(F)cccc1Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H19ClFN3O/c18-15-4-2-5-16(19)14(15)11-22(13-7-8-13)17(23)6-1-3-12-9-20-21-10-12/h2,4-5,9-10,13H,1,3,6-8,11H2,(H,20,21)
• InChIKey: UCGLQVFNLCWSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.3815074
• Log P: 3.3815093
• 摩尔折射率: 88.7156 cm^3
• 极化性: 33.51483 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3813653

Provided by Chembridge

• Log P: 2.33
• LOG S: -3.64
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1