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

• ChemBase编号: 738949
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nn2c(c1)CN(Cc1c3c([nH]c1)c(ccc3)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H20N4O2/c1-12-4-3-5-15-13(9-19-17(12)15)10-21-6-7-22-14(11-21)8-16(20-22)18(23)24-2/h3-5,8-9,19H,6-7,10-11H2,1-2H3
• InChIKey: SZRZMMSEEAOVOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.32617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2251171
• LogD (pH = 7.4): 2.503031
• Log P: 2.6169627
• 摩尔折射率: 103.8062 cm^3
• 极化性: 36.208626 Å^3
• 极化表面积: 63.15 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.01
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4