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

• ChemBase编号: 696805
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2n(c3cc(ccc3O)c3ccccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Oc1ccc(cc1n1ccnc1c1nn2c(c1)CNCCC2)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-21-8-7-17(16-5-2-1-3-6-16)13-20(21)26-12-10-24-22(26)19-14-18-15-23-9-4-11-27(18)25-19/h1-3,5-8,10,12-14,23,28H,4,9,11,15H2
• InChIKey: IZVAYWZWEUYETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenol
• IUPAC传统名: 4-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenol
• 别名: 3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-4-biphenylol

理论计算性质

JChem

• Acid pKa: 10.02257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2503607
• LogD (pH = 7.4): 1.838427
• Log P: 3.018037
• 摩尔折射率: 140.7784 cm^3
• 极化性: 44.206665 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: 2.68
• LOG S: -2.61
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 3