methyl 5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 820371
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nn2c(c1)CN(Cc1cc3nnn(c3cc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H18N6O2/c1-20-15-4-3-11(7-13(15)17-19-20)9-21-5-6-22-12(10-21)8-14(18-22)16(23)24-2/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: ZZFHRQHGGWYHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06349215
• LogD (pH = 7.4): 1.3422809
• Log P: 1.4564917
• 摩尔折射率: 110.8946 cm^3
• 极化性: 34.450367 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.68
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4