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

• ChemBase编号: 471029
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)NCC1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-23-15(21)14-9-13-11-19(7-8-20(13)18-14)16(22)17-10-12-5-3-2-4-6-12/h9,12H,2-8,10-11H2,1H3,(H,17,22)
• InChIKey: QWVWTMLFWGHQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohexylmethyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylmethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[(cyclohexylmethyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.911058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.511614
• LogD (pH = 7.4): 1.5116142
• Log P: 1.5116142
• 摩尔折射率: 96.6555 cm^3
• 极化性: 32.766296 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4