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

• ChemBase编号: 452518
• 分子式: C20H19F3N4O3S
• 平均质量: 452.4500696
• 单一同位素质量: 452.11299615
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccco1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C20H19F3N4O3S/c21-20(22,23)13-4-1-5-14(10-13)27-17(11-24-18(28)16-7-3-9-30-16)25-26-19(27)31-12-15-6-2-8-29-15/h1,3-5,7,9-10,15H,2,6,8,11-12H2,(H,24,28)
• InChIKey: PGDOROCXLMMHNN-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-2-carboxamide
• IUPAC传统名: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• 别名: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.836768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0573661
• LogD (pH = 7.4): 3.0573802
• Log P: 3.0573804
• 摩尔折射率: 121.192 cm^3
• 极化性: 41.092037 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: -6.84
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7