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

• ChemBase编号: 644796
• 分子式: C17H17ClFN5O
• 平均质量: 361.8011832
• 单一同位素质量: 361.11056609
• SMILES: n1(ncc(c1)CN(C(=O)CCn1ncc(c1)Cl)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H17ClFN5O/c1-22(17(25)6-7-23-12-14(18)9-20-23)10-13-8-21-24(11-13)16-4-2-15(19)3-5-16/h2-5,8-9,11-12H,6-7,10H2,1H3
• InChIKey: IIKPCUOUQUJSDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3135035
• LogD (pH = 7.4): 2.313549
• Log P: 2.3135498
• 摩尔折射率: 105.3565 cm^3
• 极化性: 35.823296 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6