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

• ChemBase编号: 481397
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1c(nns1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1snnc1C
• InChI: InChI=1S/C15H15N5O2S/c1-8(14(21)16-7-12-9(2)17-20-23-12)13-10-5-3-4-6-11(10)15(22)19-18-13/h3-6,8H,7H2,1-2H3,(H,16,21)(H,19,22)
• InChIKey: NHMRYGPSBMJACM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.04319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2640007
• LogD (pH = 7.4): 1.2639151
• Log P: 1.2640026
• 摩尔折射率: 86.92 cm^3
• 极化性: 31.93342 Å^3
• 极化表面积: 96.34 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: 2
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4