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

• ChemBase编号: 860485
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(C(=O)NCC)CC2
• Canonical SMILES: CCNC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H20N6O2/c1-3-18-17(24)22-6-7-23-11(10-22)8-15(21-23)16-19-13-5-4-12(25-2)9-14(13)20-16/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: SCLCRRNHVZAROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.54536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0664506
• LogD (pH = 7.4): 1.1032512
• Log P: 1.1040192
• 摩尔折射率: 114.1091 cm^3
• 极化性: 36.905666 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 2.41
• LOG S: -3.74
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3