N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 525493
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCSc1sc(nn1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-9(13-11-5-3-4-6-12(11)15(23)20-19-13)14(22)17-7-8-24-16-21-18-10(2)25-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,20,23)
• InChIKey: BGLRSPOKAURBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4395921
• LogD (pH = 7.4): 1.4395082
• Log P: 1.4395957
• 摩尔折射率: 99.9301 cm^3
• 极化性: 36.83416 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6