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

• ChemBase编号: 845208
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(c(nnn1)NCc1nn2c(c1)CN(C(=O)C)CCC2)c1ccccc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H20N8O/c1-13(26)23-8-5-9-24-16(12-23)10-14(20-24)11-18-17-19-21-22-25(17)15-6-3-2-4-7-15/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,18,19,22)
• InChIKey: LCZIMFLGUXAEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37820175
• LogD (pH = 7.4): 0.37822992
• Log P: 0.37823036
• 摩尔折射率: 111.2416 cm^3
• 极化性: 36.57883 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.14
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4