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

• ChemBase编号: 863060
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1n[nH]c3c1cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5O3/c1-25-17(24)15-8-11-10-21(6-7-22(11)20-15)16(23)9-14-12-4-2-3-5-13(12)18-19-14/h2-5,8H,6-7,9-10H2,1H3,(H,18,19)
• InChIKey: QKPIIQRBWXDCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0504445
• LogD (pH = 7.4): 1.0504317
• Log P: 1.0504525
• 摩尔折射率: 101.7021 cm^3
• 极化性: 35.17366 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.52
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4