N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 842831
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cc2n(n1)CCNC2)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C13H16N6OS/c20-12(11-5-10-7-14-1-2-19(10)17-11)15-6-9-8-18-3-4-21-13(18)16-9/h5,8,14H,1-4,6-7H2,(H,15,20)
• InChIKey: RRGFMIATXMZIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.14
• 极化表面积: 76.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.8745775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.79065
• LogD (pH = 7.4): -0.25759548
• Log P: -0.039494604
• 摩尔折射率: 92.1293 cm^3
• 极化性: 30.456625 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3