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

• ChemBase编号: 492233
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc(OC)ccc1)CC2)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C18H21N3O4/c1-24-15-5-3-4-13(10-15)6-7-17(22)20-8-9-21-14(12-20)11-16(19-21)18(23)25-2/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: ALBZIZRCQZPZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(3-methoxyphenyl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(3-methoxyphenyl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(3-methoxyphenyl)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): 1.6284374
• LogD (pH = 7.4): 1.6284376
• Log P: 1.6284376
• 摩尔折射率: 103.1232 cm^3
• 极化性: 35.244152 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.8
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6