N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 404524
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C(F)(F)F)c1cnccc1)C)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H19F3N4O/c1-10-13(11(2)23(3)22-10)6-7-14(24)21-15(16(17,18)19)12-5-4-8-20-9-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,21,24)
• InChIKey: DWKIIODELPPOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.228689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6890851
• LogD (pH = 7.4): 1.7462016
• Log P: 1.7527518
• 摩尔折射率: 94.9061 cm^3
• 极化性: 30.843681 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: 1.51
• LOG S: -1.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6