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

• ChemBase编号: 712507
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C15H19N5O3S/c1-4-16-15-17-9(2)12(24-15)13(21)19-5-6-20-10(8-19)7-11(18-20)14(22)23-3/h7H,4-6,8H2,1-3H3,(H,16,17)
• InChIKey: OWAAWLFAUWKCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79763335
• LogD (pH = 7.4): 0.7978111
• Log P: 0.79781336
• 摩尔折射率: 102.0073 cm^3
• 极化性: 33.309345 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.83
• LOG S: -3.31
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5