4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 632362
• 分子式: C30H26N4O2
• 平均质量: 474.55304
• 单一同位素质量: 474.20557609
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cn(nc1c1ccccc1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C30H26N4O2/c35-28-17-24(23-10-7-13-31-18-23)16-25-19-33(14-15-36-30(25)28)20-26-21-34(27-11-5-2-6-12-27)32-29(26)22-8-3-1-4-9-22/h1-13,16-18,21,35H,14-15,19-20H2
• InChIKey: ZLURUUXIMYIQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1,3-diphenylpyrazol-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.606023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6886833
• LogD (pH = 7.4): 5.284122
• Log P: 5.5548015
• 摩尔折射率: 141.7936 cm^3
• 极化性: 57.58933 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.27
• LOG S: -6.25
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5