1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 316516
• 分子式: C22H26F3N5O3
• 平均质量: 465.4687496
• 单一同位素质量: 465.19877438
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N5O3/c23-22(24,25)19-9-18(27-28-19)21(32)29-11-17(33-14-15-5-4-8-26-10-15)12-30(20(31)13-29)16-6-2-1-3-7-16/h4-5,8-10,16-17H,1-3,6-7,11-14H2,(H,27,28)
• InChIKey: IDXUGNDGPNATGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 8.327847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9640757
• LogD (pH = 7.4): 1.9767977
• Log P: 2.0248528
• 摩尔折射率: 114.0112 cm^3
• 极化性: 42.440666 Å^3
• 极化表面积: 91.42 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: 3.54
• LOG S: -4.94
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5