1-cyclohexyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 553302
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C16H23F3N4O/c17-16(18,19)14-11-13(20-21-14)15(24)23-8-4-7-22(9-10-23)12-5-2-1-3-6-12/h11-12H,1-10H2,(H,20,21)
• InChIKey: LVZHYUQBIAFSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.060752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68451136
• LogD (pH = 7.4): 0.8802143
• Log P: 1.426848
• 摩尔折射率: 86.0261 cm^3
• 极化性: 31.463484 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3