N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 353865
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C16H23N5OS/c1-4-12-10-23-15(18-12)8-17-16(22)14-7-13-9-20(11(2)3)5-6-21(13)19-14/h7,10-11H,4-6,8-9H2,1-3H3,(H,17,22)
• InChIKey: HUWAAOCDHLFNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71399176
• LogD (pH = 7.4): 1.5765111
• Log P: 1.6128669
• 摩尔折射率: 102.5495 cm^3
• 极化性: 34.582817 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5