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

• ChemBase编号: 663617
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-11-19-20-16(25-11)24-8-4-7-17-14(22)10-21-15(23)13-6-3-2-5-12(13)9-18-21/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,22)
• InChIKey: ZEUMYCWBROIOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.382028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0767599
• LogD (pH = 7.4): 1.0767623
• Log P: 1.0767623
• 摩尔折射率: 100.8854 cm^3
• 极化性: 36.83509 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7