N-[4-({4-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 325701
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1ccc(NC(=O)C)cc1)Cc1cn(nc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C25H30N6O3/c1-19(32)28-23-7-5-20(6-8-23)13-30-15-24(34-18-21-4-3-9-26-10-21)16-31(25(33)17-30)14-22-11-27-29(2)12-22/h3-12,24H,13-18H2,1-2H3,(H,28,32)
• InChIKey: HXRGYBJXOFENQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-oxo-6-(3-pyridinylmethoxy)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39974952
• LogD (pH = 7.4): 0.70622665
• Log P: 0.77114624
• 摩尔折射率: 141.8803 cm^3
• 极化性: 49.49462 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.41
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8