N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 539463
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H25N5OS/c1-3-4-17-20-12(2)15(24-17)11-19-16(23)6-5-13-9-14-10-18-7-8-22(14)21-13/h9,18H,3-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: YTCXNPKMUCATGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.215697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1173887
• LogD (pH = 7.4): 0.55761373
• Log P: 0.99614197
• 摩尔折射率: 106.1868 cm^3
• 极化性: 36.53836 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.04
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7