2-ethyl-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 690693
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C14H19N5OS/c1-3-12-17-9(2)13(21-12)14(20)16-7-10-6-11-8-15-4-5-19(11)18-10/h6,15H,3-5,7-8H2,1-2H3,(H,16,20)
• InChIKey: ILZUMBBUUVNZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.0922065
• Log P: 0.3343952
• 摩尔折射率: 92.835 cm^3
• 极化性: 30.843975 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.721642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7606018

Provided by Chembridge

• Log P: -0.09
• LOG S: -2.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2