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

• ChemBase编号: 500361
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1nn(cc1)CC)CCC2
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N7O/c1-2-26-11-8-17(23-26)20(28)25-9-5-10-27-14(13-25)12-18(24-27)19-21-15-6-3-4-7-16(15)22-19/h3-4,6-8,11-12H,2,5,9-10,13H2,1H3,(H,21,22)
• InChIKey: IRIARDNZOWMWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.216291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0858839
• LogD (pH = 7.4): 2.0986502
• Log P: 2.0994043
• 摩尔折射率: 138.1398 cm^3
• 极化性: 41.210995 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3