3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 539716
• 分子式: C17H17ClFN5O
• 平均质量: 361.8011832
• 单一同位素质量: 361.11056609
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCn1ncc(c1)Cl)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H17ClFN5O/c1-23(16(25)6-7-24-11-14(18)9-21-24)10-13-8-20-22-17(13)12-2-4-15(19)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,22)
• InChIKey: HTEVPXKDCVZBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.587802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0990245
• LogD (pH = 7.4): 2.0991127
• Log P: 2.0991416
• 摩尔折射率: 105.6959 cm^3
• 极化性: 36.46982 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6