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

• ChemBase编号: 597147
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1c(ncc1)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C16H21N5O3/c1-3-14-17-5-7-19(14)6-4-15(22)20-8-9-21-12(11-20)10-13(18-21)16(23)24-2/h5,7,10H,3-4,6,8-9,11H2,1-2H3
• InChIKey: ZXIVKECFCBVJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(2-ethylimidazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(2-ethyl-1H-imidazol-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): -0.6463605
• LogD (pH = 7.4): 0.15065463
• Log P: 0.34759465
• 摩尔折射率: 98.4545 cm^3
• 极化性: 33.181553 Å^3
• 极化表面积: 82.25 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: 0.43
• LOG S: -1.99
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6