N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 778013
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: c1(c(cc(o1)C)CNC(=O)c1cc(Cn2nccc2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNC(=O)c1cccc(c1)Cn1cccn1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2/c1-12-8-15(16(26-12)18(19,20)21)10-22-17(25)14-5-2-4-13(9-14)11-24-7-3-6-23-24/h2-9H,10-11H2,1H3,(H,22,25)
• InChIKey: XSXNCZGQDVKMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.711516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0619016
• LogD (pH = 7.4): 3.0620234
• Log P: 3.0620248
• 摩尔折射率: 101.676 cm^3
• 极化性: 32.54595 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: 3.1
• LOG S: -4.5
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6