ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 520800
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CN(Cc1n3c(nc1)cccc3)C)CCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCn2c(C1)cc(n2)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C19H24N6O2/c1-3-27-19(26)23-8-9-25-16(14-23)10-15(21-25)12-22(2)13-17-11-20-18-6-4-5-7-24(17)18/h4-7,10-11H,3,8-9,12-14H2,1-2H3
• InChIKey: HCPXCVRDDHNGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: ethyl 2-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3328152
• LogD (pH = 7.4): 0.6899025
• Log P: 0.74761873
• 摩尔折射率: 114.445 cm^3
• 极化性: 38.96498 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.44
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6