4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 502104
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-9-22-15(4)20(23-12)16-7-17-10-26(5-6-28-21(17)19(27)8-16)11-18-13(2)24-25-14(18)3/h7-9,27H,5-6,10-11H2,1-4H3,(H,24,25)
• InChIKey: YNYXKGDNSWJSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.40995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17664331
• LogD (pH = 7.4): 1.3987901
• Log P: 1.5019408
• 摩尔折射率: 108.7504 cm^3
• 极化性: 42.37942 Å^3
• 极化表面积: 87.16 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.35
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 3