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

• ChemBase编号: 783122
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(c3c(CC(=O)N(C)C)cccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H24N6O/c1-24(2)19(27)12-15-6-3-4-7-18(15)25-11-9-22-20(25)17-13-16-14-21-8-5-10-26(16)23-17/h3-4,6-7,9,11,13,21H,5,8,10,12,14H2,1-2H3
• InChIKey: FGUKZFUZZSUZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8178751
• LogD (pH = 7.4): -0.22799405
• Log P: 1.2198335
• 摩尔折射率: 136.5845 cm^3
• 极化性: 41.157898 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4