2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 501049
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(c2nc3c([nH]2)ccc(c3)Cl)nn2c(c1)CN(C(=O)NCCC)CC2
• Canonical SMILES: CCCNC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-2-5-19-17(25)23-6-7-24-12(10-23)9-15(22-24)16-20-13-4-3-11(18)8-14(13)21-16/h3-4,8-9H,2,5-7,10H2,1H3,(H,19,25)(H,20,21)
• InChIKey: DFOUIVINYMHOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-propyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.114633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.379998
• LogD (pH = 7.4): 2.3874183
• Log P: 2.3882575
• 摩尔折射率: 116.9747 cm^3
• 极化性: 38.10219 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.68
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3