3-[({5-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]furan-2-yl}methyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 650587
• 分子式: C16H18F3N3O3S
• 平均质量: 389.3926296
• 单一同位素质量: 389.10209711
• SMILES: S1(=O)(=O)C=CC(C1)NCc1oc(c2nn(cc2)CCCC(F)(F)F)cc1
• Canonical SMILES: FC(CCCn1ccc(n1)c1ccc(o1)CNC1C=CS(=O)(=O)C1)(F)F
• InChI: InChI=1S/C16H18F3N3O3S/c17-16(18,19)6-1-7-22-8-4-14(21-22)15-3-2-13(25-15)10-20-12-5-9-26(23,24)11-12/h2-5,8-9,12,20H,1,6-7,10-11H2
• InChIKey: GJZXECBJYAYETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]furan-2-yl}methyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[({5-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]furan-2-yl}methyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: (1,1-dioxido-2,3-dihydro-3-thienyl)({5-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]-2-furyl}methyl)amine

理论计算性质

JChem

• Acid pKa: 14.860511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7253987
• LogD (pH = 7.4): 1.5503064
• Log P: 1.5830871
• 摩尔折射率: 100.36 cm^3
• 极化性: 35.4922 Å^3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.83
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 7