4,5-dimethyl-2-[5-(oxolane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 843862
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)nn2c(c1)CN(C(=O)C1OCCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2C)C)C1CCCO1
• InChI: InChI=1S/C21H25N5O2/c1-13-6-7-16-19(14(13)2)23-20(22-16)17-11-15-12-25(8-4-9-26(15)24-17)21(27)18-5-3-10-28-18/h6-7,11,18H,3-5,8-10,12H2,1-2H3,(H,22,23)
• InChIKey: QIXXKBRVJMYQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-[5-(oxolane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-[5-(oxolane-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-(tetrahydrofuran-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.9575205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4770105
• LogD (pH = 7.4): 2.5441468
• Log P: 2.5451868
• 摩尔折射率: 128.0114 cm^3
• 极化性: 42.269 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2