3-phenoxy-N-[1-({[2,2,2-trifluoro-1-(furan-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 450902
• 分子式: C20H19F3N4O4
• 平均质量: 436.3844696
• 单一同位素质量: 436.13583977
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(C(F)(F)F)c1ccco1)CCOc1ccccc1
• InChI: InChI=1S/C20H19F3N4O4/c21-20(22,23)19(16-7-4-9-31-16)26-18(29)13-27-12-14(11-24-27)25-17(28)8-10-30-15-5-2-1-3-6-15/h1-7,9,11-12,19H,8,10,13H2,(H,25,28)(H,26,29)
• InChIKey: PTSQDDKQFXAICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-[1-({[2,2,2-trifluoro-1-(furan-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-phenoxy-N-[1-({[2,2,2-trifluoro-1-(furan-2-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• 别名: N-[1-(2-oxo-2-{[2,2,2-trifluoro-1-(2-furyl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 8.484736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.086617
• LogD (pH = 7.4): 2.0567482
• Log P: 2.0870323
• 摩尔折射率: 115.4132 cm^3
• 极化性: 38.601654 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.29
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9