N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 429472
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H16N6O2S/c1-10-12-5-3-4-6-13(12)16(25)22(21-10)8-15(24)19-11(2)14-7-23-17(20-14)26-9-18-23/h3-7,9,11H,8H2,1-2H3,(H,19,24)
• InChIKey: BDVZGBHZUWVEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.314823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1371142
• LogD (pH = 7.4): 1.1375769
• Log P: 1.1375875
• 摩尔折射率: 117.8319 cm^3
• 极化性: 35.8582 Å^3
• 极化表面积: 91.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.97
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4