4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 367898
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-3-25-14(2)18(12-23-25)21(27)24-7-8-28-20-17(13-24)9-16(10-19(20)26)15-5-4-6-22-11-15/h4-6,9-12,26H,3,7-8,13H2,1-2H3
• InChIKey: NUFPIKYYFPWVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7172832
• LogD (pH = 7.4): 1.7732122
• Log P: 1.7767321
• 摩尔折射率: 117.7985 cm^3
• 极化性: 41.052494 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3