2-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-(trifluoromethyl)benzamide

• ChemBase编号: 545704
• 分子式: C19H16ClF3N4O
• 平均质量: 408.8047496
• 单一同位素质量: 408.09647349
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H16ClF3N4O/c1-11(15-10-25-27(12(15)2)17-5-3-4-8-24-17)26-18(28)14-9-13(19(21,22)23)6-7-16(14)20/h3-11H,1-2H3,(H,26,28)
• InChIKey: OTYMXMSTZIEAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.248271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3325415
• LogD (pH = 7.4): 4.3326664
• Log P: 4.3326683
• 摩尔折射率: 101.511 cm^3
• 极化性: 36.7442 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -7.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4