(4-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 608593
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-15-17-12-24(10-11-27-16-17)13-19-14-25(20-4-2-1-3-5-20)23-21(19)18-6-8-22-9-7-18/h1-9,14,17,26H,10-13,15-16H2
• InChIKey: AFZYAFOZDCJJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52581006
• LogD (pH = 7.4): 1.2429451
• Log P: 1.9610478
• 摩尔折射率: 105.4939 cm^3
• 极化性: 42.48662 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.5
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5