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

• ChemBase编号: 769524
• 分子式: C21H21F3N4O2S2
• 平均质量: 482.5422496
• 单一同位素质量: 482.10580259
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1sccc1C)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C21H21F3N4O2S2/c1-13-7-9-31-18(13)19(29)25-11-17-26-27-20(32-12-16-6-3-8-30-16)28(17)15-5-2-4-14(10-15)21(22,23)24/h2,4-5,7,9-10,16H,3,6,8,11-12H2,1H3,(H,25,29)
• InChIKey: DBIGMYBWSCOOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.602825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4234223
• LogD (pH = 7.4): 4.423436
• Log P: 4.4234366
• 摩尔折射率: 130.7322 cm^3
• 极化性: 44.60852 Å^3
• 极化表面积: 69.04 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: 2.93
• LOG S: -7.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7