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

• ChemBase编号: 561964
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(c2nc(n[nH]2)C2CC2)ccc1
• Canonical SMILES: Cc1nn(c2cccc(c2)c2[nH]nc(n2)C2CC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H17N5O/c1-12-16-7-2-3-8-17(16)20(26)25(24-12)15-6-4-5-14(11-15)19-21-18(22-23-19)13-9-10-13/h2-8,11,13H,9-10H2,1H3,(H,21,22,23)
• InChIKey: QZOBTLFNIXIFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.216361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7048142
• LogD (pH = 7.4): 3.6458633
• Log P: 3.705694
• 摩尔折射率: 110.6573 cm^3
• 极化性: 37.50259 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.24
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3