N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 372216
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12n(cc(n1)CCNC(=O)CCC1=NNC(=O)CC1)ccs2
• Canonical SMILES: O=C(CCC1=NNC(=O)CC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H17N5O2S/c20-12(3-1-10-2-4-13(21)18-17-10)15-6-5-11-9-19-7-8-22-14(19)16-11/h7-9H,1-6H2,(H,15,20)(H,18,21)
• InChIKey: BMRDJUSIIUKBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33655033
• LogD (pH = 7.4): -0.31799567
• Log P: -0.3177407
• 摩尔折射率: 93.2238 cm^3
• 极化性: 31.057287 Å^3
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.47
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 6