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

• ChemBase编号: 314658
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H24N6O/c24-17(13-3-1-4-13)20-10-14-9-15-11-22(7-2-8-23(15)21-14)12-16-18-5-6-19-16/h5-6,9,13H,1-4,7-8,10-12H2,(H,18,19)(H,20,24)
• InChIKey: GMLQYJINGZWATG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3093137
• LogD (pH = 7.4): -0.03399564
• Log P: 0.080559924
• 摩尔折射率: 102.5676 cm^3
• 极化性: 35.003487 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.25
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5