prop-2-en-1-yl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 437874
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(C(=O)OCC=C)CC2
• Canonical SMILES: C=CCOC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H19N5O3/c1-3-8-26-18(24)22-6-7-23-12(11-22)9-16(21-23)17-19-14-5-4-13(25-2)10-15(14)20-17/h3-5,9-10H,1,6-8,11H2,2H3,(H,19,20)
• InChIKey: WASWDZSBTHDCQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.545365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1700535
• LogD (pH = 7.4): 2.2068536
• Log P: 2.2076216
• 摩尔折射率: 116.5734 cm^3
• 极化性: 38.06269 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.73
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5