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

• ChemBase编号: 795017
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cn2ncc3c(c2=O)cccc3)nnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-3-22-12(2)20-21-17(22)26-9-8-18-15(24)11-23-16(25)14-7-5-4-6-13(14)10-19-23/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,24)
• InChIKey: CSCYMHMEIRQLQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.586959
• LogD (pH = 7.4): 0.5874057
• Log P: 0.5874114
• 摩尔折射率: 103.6591 cm^3
• 极化性: 37.581573 Å^3
• 极化表面积: 92.48 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: 0.78
• LOG S: -2.58
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7