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

• ChemBase编号: 738613
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nc(c(c1C)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H23N5O3/c1-11-12(2)18-21(13(11)3)6-5-16(23)20-7-8-22-14(10-20)9-15(19-22)17(24)25-4/h9H,5-8,10H2,1-4H3
• InChIKey: SAWUOYPSYRVRNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6883045
• LogD (pH = 7.4): 0.6909669
• Log P: 0.69100094
• 摩尔折射率: 115.2212 cm^3
• 极化性: 34.854023 Å^3
• 极化表面积: 82.25 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: 0
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5