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

• ChemBase编号: 481764
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)CN(Cc1[nH]c3c(c1C)cc(cc3)OC)CC2)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C19H22N4O3/c1-12-15-9-14(25-2)4-5-16(15)20-18(12)11-22-6-7-23-13(10-22)8-17(21-23)19(24)26-3/h4-5,8-9,20H,6-7,10-11H2,1-3H3
• InChIKey: GTVPFPMPEDOOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2888207
• LogD (pH = 7.4): 2.3212597
• Log P: 2.3792925
• 摩尔折射率: 110.1469 cm^3
• 极化性: 38.722515 Å^3
• 极化表面积: 72.38 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: 2.84
• LOG S: -3.2
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5