2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 559230
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C17H19N5O2S/c1-12-13-5-3-4-6-14(13)16(24)22(20-12)11-15(23)18-8-10-25-17-19-7-9-21(17)2/h3-7,9H,8,10-11H2,1-2H3,(H,18,23)
• InChIKey: IOHZDYOPSTWIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7843895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7354949
• LogD (pH = 7.4): 0.9102491
• Log P: 0.9131356
• 摩尔折射率: 98.0724 cm^3
• 极化性: 36.668842 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: 0.52
• LOG S: -2.25
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6