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

• ChemBase编号: 683482
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1[nH]nc(c1Cl)C)c1cccnc1
• InChI: InChI=1S/C19H19ClN4O2/c1-12-18(20)16(23-22-12)11-24-5-6-26-19-15(10-24)7-14(8-17(19)25)13-3-2-4-21-9-13/h2-4,7-9,25H,5-6,10-11H2,1H3,(H,22,23)
• InChIKey: YZJJFYKUUMBNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.602677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1042085
• LogD (pH = 7.4): 2.3879726
• Log P: 2.395507
• 摩尔折射率: 101.6289 cm^3
• 极化性: 39.875942 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 2.06
• LOG S: -2.65
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 3