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

• ChemBase编号: 566326
• 分子式: C22H27F3N4O2S
• 平均质量: 468.5355896
• 单一同位素质量: 468.18068178
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1CCCC1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C22H27F3N4O2S/c23-22(24,25)16-7-3-8-17(12-16)29-19(13-26-20(30)11-15-5-1-2-6-15)27-28-21(29)32-14-18-9-4-10-31-18/h3,7-8,12,15,18H,1-2,4-6,9-11,13-14H2,(H,26,30)
• InChIKey: YPUHGTPOQVRMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.094852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0004797
• LogD (pH = 7.4): 4.0004864
• Log P: 4.0004945
• 摩尔折射率: 129.3069 cm^3
• 极化性: 45.04443 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -7.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8