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

• ChemBase编号: 318344
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)C2CCCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C27H31N5O3/c33-26-18-31(27(34)25-14-24(29-30-25)21-9-3-1-4-10-21)16-23(35-19-20-8-7-13-28-15-20)17-32(26)22-11-5-2-6-12-22/h1,3-4,7-10,13-15,22-23H,2,5-6,11-12,16-19H2,(H,29,30)
• InChIKey: PPZJQIFOCHAZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.734006
• LogD (pH = 7.4): 2.7888408
• Log P: 2.7942297
• 摩尔折射率: 133.1737 cm^3
• 极化性: 52.156185 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: 4.75
• LOG S: -5.45
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6