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

• ChemBase编号: 483257
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(nc(n1)C1CC1)Cn1nc(c2c(c1=O)cccc2)C)c1ncccc1C
• Canonical SMILES: Cc1nn(Cc2nc(nn2c2ncccc2C)C2CC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N6O/c1-13-6-5-11-22-20(13)27-18(23-19(25-27)15-9-10-15)12-26-21(28)17-8-4-3-7-16(17)14(2)24-26/h3-8,11,15H,9-10,12H2,1-2H3
• InChIKey: LNAQPZBLZQTPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-4-methylphthalazin-1-one
• 别名: 2-{[3-cyclopropyl-1-(3-methylpyridin-2-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): 3.4744294
• LogD (pH = 7.4): 3.474578
• Log P: 3.4745798
• 摩尔折射率: 107.5898 cm^3
• 极化性: 39.37649 Å^3
• 极化表面积: 76.27 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: 2.25
• LOG S: -3.84
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4