5-ethyl-4-({4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 536532
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC=C(c2cn(nc2)CC(F)(F)F)CC1
• Canonical SMILES: CCc1oc(cc1CN1CCC(=CC1)c1cnn(c1)CC(F)(F)F)C(=O)N
• InChI: InChI=1S/C18H21F3N4O2/c1-2-15-13(7-16(27-15)17(22)26)9-24-5-3-12(4-6-24)14-8-23-25(10-14)11-18(19,20)21/h3,7-8,10H,2,4-6,9,11H2,1H3,(H2,22,26)
• InChIKey: MBRFEZCPIWVASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-({4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-4-({4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)furan-2-carboxamide
• 别名: 5-ethyl-4-{[4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.787997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20382504
• LogD (pH = 7.4): 1.7939149
• Log P: 2.09082
• 摩尔折射率: 107.5788 cm^3
• 极化性: 34.66683 Å^3
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.4
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 6