methyl 5-[4-(2-methylpropyl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 453058
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(cc1)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)10-14-4-6-15(7-5-14)18(23)21-8-9-22-16(12-21)11-17(20-22)19(24)25-3/h4-7,11,13H,8-10,12H2,1-3H3
• InChIKey: WETVGSVBUPFYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0509524
• LogD (pH = 7.4): 3.0509527
• Log P: 3.0509527
• 摩尔折射率: 106.7994 cm^3
• 极化性: 36.091114 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.63
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5