4-ethyl-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 582630
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)N3CCCC3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)N
• InChI: InChI=1S/C17H22N6O2S/c1-2-12-14(26-17(18)19-12)16(25)22-7-8-23-11(10-22)9-13(20-23)15(24)21-5-3-4-6-21/h9H,2-8,10H2,1H3,(H2,18,19)
• InChIKey: XPQQKKYYXLGQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.803119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73816425
• LogD (pH = 7.4): 0.740125
• Log P: 0.7401501
• 摩尔折射率: 110.7797 cm^3
• 极化性: 36.484188 Å^3
• 极化表面积: 97.35 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3