3-(1H-pyrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 716737
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)16(15-6-2-7-22-11-15)24-17(26)14-5-1-4-13(10-14)12-25-9-3-8-23-25/h1-11,16H,12H2,(H,24,26)
• InChIKey: DASUZQIEWYXNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.792966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6603837
• LogD (pH = 7.4): 2.7207189
• Log P: 2.7215593
• 摩尔折射率: 101.1251 cm^3
• 极化性: 32.960636 Å^3
• 极化表面积: 59.81 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: 2.28
• LOG S: -2.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6