5-tert-butyl-2-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 701558
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C(C)(C)C)nn2c(c1)CN(CCC2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H25N5/c1-19(2,3)13-6-7-15-16(10-13)21-18(20-15)17-11-14-12-23(4)8-5-9-24(14)22-17/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,20,21)
• InChIKey: QTWVFESSAXWCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-2-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-tert-butyl-2-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• 别名: 2-(5-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.424838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24987054
• LogD (pH = 7.4): 1.9335145
• Log P: 3.2416155
• 摩尔折射率: 118.584 cm^3
• 极化性: 38.996967 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2