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

• ChemBase编号: 451609
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C21H22N6O/c1-13(2)12-17-23-20(27(26-17)18-10-6-7-11-22-18)14(3)19-15-8-4-5-9-16(15)21(28)25-24-19/h4-11,13-14H,12H2,1-3H3,(H,25,28)
• InChIKey: VGZJTVQJYMDMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-2H-phthalazin-1-one
• 别名: 4-[1-(3-isobutyl-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): 4.2460275
• LogD (pH = 7.4): 4.2459793
• Log P: 4.2460694
• 摩尔折射率: 108.8632 cm^3
• 极化性: 40.178577 Å^3
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.38
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5