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

• ChemBase编号: 554129
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C15H19N5O3S/c1-18(2)8-13-16-12(9-24-13)14(21)19-4-5-20-10(7-19)6-11(17-20)15(22)23-3/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: HHQGPRSRLSZHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-({2-[(dimethylamino)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35695854
• LogD (pH = 7.4): 0.39407337
• Log P: 0.42058122
• 摩尔折射率: 100.7137 cm^3
• 极化性: 33.75526 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.1
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5