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

• ChemBase编号: 613813
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C20H20N6O/c1-12(2)18-22-19(26(25-18)16-10-6-7-11-21-16)13(3)17-14-8-4-5-9-15(14)20(27)24-23-17/h4-13H,1-3H3,(H,24,27)
• InChIKey: ORHYLTWRSWOZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-2H-phthalazin-1-one
• 别名: 4-[1-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.047669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0545206
• LogD (pH = 7.4): 4.054471
• Log P: 4.0545607
• 摩尔折射率: 104.2881 cm^3
• 极化性: 38.33887 Å^3
• 极化表面积: 85.06 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: 1
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4