4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]phenol

• ChemBase编号: 696067
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N5O/c23-15-4-2-13(3-5-15)12-21-9-7-19-17(21)16-10-14-11-18-6-1-8-22(14)20-16/h2-5,7,9-10,18,23H,1,6,8,11-12H2
• InChIKey: QDMNQHYDWVUWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]phenol
• IUPAC传统名: 4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]phenol
• 别名: 4-{[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 10.269011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3753289
• LogD (pH = 7.4): 0.25586537
• Log P: 1.4851912
• 摩尔折射率: 110.1579 cm^3
• 极化性: 34.265797 Å^3
• 极化表面积: 67.9 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: 2
• Log P: -0.18
• LOG S: -1.02
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 3