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

• ChemBase编号: 837362
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnn1)NCc1nn2c(c1)CN(CC(C)C)CCC2)c1ccccc1
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C19H26N8/c1-15(2)13-25-9-6-10-26-18(14-25)11-16(22-26)12-20-19-21-23-24-27(19)17-7-4-3-5-8-17/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3,(H,20,21,24)
• InChIKey: VIMDLOWOSXJXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenyl-1,2,3,4-tetrazol-5-amine
• 别名: N-[(5-isobutyl-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: 14.004156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46918136
• LogD (pH = 7.4): 1.2842178
• Log P: 2.3956392
• 摩尔折射率: 120.7146 cm^3
• 极化性: 40.4772 Å^3
• 极化表面积: 76.69 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.85
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6