(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 830698
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1n2c(cc1CN1Cc3c(OCC1)ccc(c3)CO)CNCC2
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H22N4O2/c22-12-13-1-2-17-14(7-13)10-20(5-6-23-17)11-15-8-16-9-18-3-4-21(16)19-15/h1-2,7-8,18,22H,3-6,9-12H2
• InChIKey: QQULPURTOFGBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2832823
• LogD (pH = 7.4): -0.08233467
• Log P: 0.35872668
• 摩尔折射率: 100.0611 cm^3
• 极化性: 34.25799 Å^3
• 极化表面积: 62.55 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: -0.95
• LOG S: 0.33
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3