N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 388047
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-16-23-10-12-26(16)19-6-3-17(4-7-19)14-24-21(28)8-5-18-13-20-15-22-9-2-11-27(20)25-18/h3-4,6-7,10,12-13,22H,2,5,8-9,11,14-15H2,1H3,(H,24,28)
• InChIKey: DEBKLSJPDICJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.480563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.096464
• LogD (pH = 7.4): -0.6570685
• Log P: 0.7515593
• 摩尔折射率: 130.1887 cm^3
• 极化性: 42.230045 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6