5-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 352919
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C19H22N4O2/c1-13-9-18-20-16(11-19(24)23(18)21-13)12-22-7-5-14-3-4-17(25-2)10-15(14)6-8-22/h3-4,9-11,20H,5-8,12H2,1-2H3
• InChIKey: LEEGHXKODJNFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60364944
• LogD (pH = 7.4): 1.1698751
• Log P: 1.9961976
• 摩尔折射率: 99.6484 cm^3
• 极化性: 36.603367 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.73
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3