N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide

• ChemBase编号: 387330
• 分子式: C20H19F3N4O3S
• 平均质量: 452.4500696
• 单一同位素质量: 452.11299615
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cocc1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C20H19F3N4O3S/c21-20(22,23)14-3-1-4-15(9-14)27-17(10-24-18(28)13-6-8-29-11-13)25-26-19(27)31-12-16-5-2-7-30-16/h1,3-4,6,8-9,11,16H,2,5,7,10,12H2,(H,24,28)
• InChIKey: ZLVYKXMEZYFVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• 别名: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.850334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.137365
• LogD (pH = 7.4): 3.137379
• Log P: 3.1373794
• 摩尔折射率: 121.3145 cm^3
• 极化性: 41.08882 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -6.63
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7