5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 644831
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H23N5O2S/c1-11(18-20-14-5-3-4-6-16(14)26-18)19-17(25)15-9-13-10-22(12(2)24)7-8-23(13)21-15/h9,11H,3-8,10H2,1-2H3,(H,19,25)
• InChIKey: BODPBCLKTJCLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2614903
• LogD (pH = 7.4): 1.2618414
• Log P: 1.2618461
• 摩尔折射率: 109.9253 cm^3
• 极化性: 37.270214 Å^3
• 极化表面积: 80.12 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: 0.38
• LOG S: -2.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3