N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 316452
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(C(F)(F)F)oc(c1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N3O2/c1-9-7-12(15(24-9)16(17,18)19)8-20-14(23)6-5-13-10(2)21-22(4)11(13)3/h7H,5-6,8H2,1-4H3,(H,20,23)
• InChIKey: XOMFUSXLNZLEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.537811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.090697
• LogD (pH = 7.4): 2.0931852
• Log P: 2.0932174
• 摩尔折射率: 95.457 cm^3
• 极化性: 30.43759 Å^3
• 极化表面积: 60.06 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: 2.33
• LOG S: -3.69
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6