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

• ChemBase编号: 736292
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(C(C(=O)N(C)C)c3ccccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C(C(n1ccnc1c1nn2c(c1)CNCCC2)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-24(2)20(27)18(15-7-4-3-5-8-15)25-12-10-22-19(25)17-13-16-14-21-9-6-11-26(16)23-17/h3-5,7-8,10,12-13,18,21H,6,9,11,14H2,1-2H3
• InChIKey: XKUDPXACFFXVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.725744
• LogD (pH = 7.4): -0.110279664
• Log P: 1.3385395
• 摩尔折射率: 125.6225 cm^3
• 极化性: 40.471176 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: -0.13
• LOG S: -3.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4