N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 393786
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N5O2S/c1-20-8-6-18-16(20)24-9-7-17-14(22)11-21-15(23)13-5-3-2-4-12(13)10-19-21/h2-6,8,10H,7,9,11H2,1H3,(H,17,22)
• InChIKey: YVXZZLUIHOESQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.728411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89034975
• LogD (pH = 7.4): 1.0651039
• Log P: 1.0679904
• 摩尔折射率: 94.2536 cm^3
• 极化性: 34.83521 Å^3
• 极化表面积: 79.59 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: 0.65
• LOG S: -2.26
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6