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

• ChemBase编号: 378658
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(nn1CC)C1CCOCC1
• Canonical SMILES: CCn1nc(nc1Cn1nc(C)c2c(c1=O)cccc2)C1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c1-3-23-17(20-18(22-23)14-8-10-26-11-9-14)12-24-19(25)16-7-5-4-6-15(16)13(2)21-24/h4-7,14H,3,8-12H2,1-2H3
• InChIKey: BVTPXFFCRJBHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-4-methylphthalazin-1-one
• 别名: 2-{[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8691995
• LogD (pH = 7.4): 1.869425
• Log P: 1.8694279
• 摩尔折射率: 111.0338 cm^3
• 极化性: 36.905167 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.4
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4