2-(1H-1,3-benzodiazol-2-yl)-N-(dimethyl-1,2-oxazol-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 381669
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)Nc1c(onc1C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)Nc1c(C)onc1C
• InChI: InChI=1S/C20H21N7O2/c1-12-18(13(2)29-25-12)23-20(28)26-8-5-9-27-14(11-26)10-17(24-27)19-21-15-6-3-4-7-16(15)22-19/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,21,22)(H,23,28)
• InChIKey: YNEAKAXCNVURDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-(dimethyl-1,2-oxazol-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-(dimethyl-1,2-oxazol-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-(3,5-dimethylisoxazol-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.092139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6643518
• LogD (pH = 7.4): 1.6769247
• Log P: 1.6778876
• 摩尔折射率: 130.5043 cm^3
• 极化性: 41.645905 Å^3
• 极化表面积: 104.87 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.73
• 极化表面积: 104.87 Å^2
• 可自由旋转的化学键: 2