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

• ChemBase编号: 355728
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1C)C(C(=O)NCc1nn2c(c1)CNCCC2)c1ccccc1
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N8O/c1-13-21-23-24-26(13)17(14-6-3-2-4-7-14)18(27)20-11-15-10-16-12-19-8-5-9-25(16)22-15/h2-4,6-7,10,17,19H,5,8-9,11-12H2,1H3,(H,20,27)
• InChIKey: NARFXRKRSABYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9330635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9780545
• LogD (pH = 7.4): -1.34956
• Log P: -0.09248758
• 摩尔折射率: 124.1524 cm^3
• 极化性: 37.98341 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.5
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5