4-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 785154
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H13N5O/c1-8-10-5-3-4-6-11(10)13(19)18(17-8)7-12-14-9(2)15-16-12/h3-6H,7H2,1-2H3,(H,14,15,16)
• InChIKey: ISLZVFLSTSDGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4040575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1787655
• LogD (pH = 7.4): 1.1399812
• Log P: 1.1798049
• 摩尔折射率: 72.3185 cm^3
• 极化性: 25.975132 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.68
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2