N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 831358
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12n(cc(n1)CCNC(=O)Cn1c(=O)cc(cn1)N1CCCC1)ccs2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H20N6O2S/c24-15(18-4-3-13-11-22-7-8-26-17(22)20-13)12-23-16(25)9-14(10-19-23)21-5-1-2-6-21/h7-11H,1-6,12H2,(H,18,24)
• InChIKey: DVOUHPRSYRCCKM-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)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.951669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2533753
• LogD (pH = 7.4): -0.23444371
• Log P: -0.2341967
• 摩尔折射率: 111.1405 cm^3
• 极化性: 36.738426 Å^3
• 极化表面积: 82.31 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: 1
• Log P: -0.77
• LOG S: -2.57
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6