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

• ChemBase编号: 727361
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C15H18N4O3S/c1-3-4-13-16-12(9-23-13)14(20)18-5-6-19-10(8-18)7-11(17-19)15(21)22-2/h7,9H,3-6,8H2,1-2H3
• InChIKey: JCHOYOIEKYBZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-propyl-1,3-thiazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2-propyl-1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): 1.6741848
• LogD (pH = 7.4): 1.6741872
• Log P: 1.6741872
• 摩尔折射率: 96.5126 cm^3
• 极化性: 32.14932 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.16
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5