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

• ChemBase编号: 516119
• 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)c1c3nc([nH]c3ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C17H17N5O3/c1-10-18-13-5-3-4-12(15(13)19-10)16(23)21-6-7-22-11(9-21)8-14(20-22)17(24)25-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: TYESUCICRCVRDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.502851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57705694
• LogD (pH = 7.4): 0.76754004
• Log P: 0.7706978
• 摩尔折射率: 101.3588 cm^3
• 极化性: 34.897617 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3