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

• ChemBase编号: 773762
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)Cn1nc(c2c(c1=O)cccc2)C
• Canonical SMILES: Cc1nn(Cc2nc(nn2c2ccccc2)C2CC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N5O/c1-14-17-9-5-6-10-18(17)21(27)25(23-14)13-19-22-20(15-11-12-15)24-26(19)16-7-3-2-4-8-16/h2-10,15H,11-13H2,1H3
• InChIKey: JHDURNFMSCIUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5820706
• LogD (pH = 7.4): 3.5821638
• Log P: 3.582165
• 摩尔折射率: 104.392 cm^3
• 极化性: 39.1705 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4