6-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}imidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase编号: 408047
• 分子式: C12H13ClN6O2S2
• 平均质量: 372.85362
• 单一同位素质量: 372.02299337
• SMILES: c1(n2c(nc1Cl)scc2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)NCc1nn3c(c1)CNCC3)ccs2
• InChI: InChI=1S/C12H13ClN6O2S2/c13-10-11(18-3-4-22-12(18)16-10)23(20,21)15-6-8-5-9-7-14-1-2-19(9)17-8/h3-5,14-15H,1-2,6-7H2
• InChIKey: ABEIJLYKUVAPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.66034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0137227
• LogD (pH = 7.4): -0.36773077
• Log P: -0.15322912
• 摩尔折射率: 109.8367 cm^3
• 极化性: 33.9326 Å^3
• 极化表面积: 93.32 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.5
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 3