N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 585919
• 分子式: C22H26F3N5O2
• 平均质量: 449.4693496
• 单一同位素质量: 449.20385976
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)Cc2cc(C(F)(F)F)ccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26F3N5O2/c23-22(24,25)16-5-3-4-15(12-16)13-20(31)26-17-6-8-18(9-7-17)30-14-19(27-28-30)21(32)29-10-1-2-11-29/h3-5,12,14,17-18H,1-2,6-11,13H2,(H,26,31)/t17-,18+
• InChIKey: QEARKVBGXOCJJU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.623031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9465752
• LogD (pH = 7.4): 2.9465752
• Log P: 2.9465754
• 摩尔折射率: 123.8398 cm^3
• 极化性: 41.62813 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5