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

• ChemBase编号: 531742
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c2nn(c(=O)c3c2cccc3)C)n(nc(n1)C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1c1nn(C)c(=O)c2c1cccc2)C1CC1
• InChI: InChI=1S/C20H18N6O/c1-12-9-10-21-16(11-12)26-19(22-18(24-26)13-7-8-13)17-14-5-3-4-6-15(14)20(27)25(2)23-17/h3-6,9-11,13H,7-8H2,1-2H3
• InChIKey: AFAVMHJGKRSDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[5-cyclopropyl-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-2-methylphthalazin-1-one
• 别名: 4-[3-cyclopropyl-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-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): 3.8199484
• LogD (pH = 7.4): 3.8200793
• Log P: 3.820081
• 摩尔折射率: 103.3001 cm^3
• 极化性: 37.530357 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 3