N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 350659
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1c(n2cncc2)nccc1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H18N6O2/c1-13(17-15-6-2-3-7-16(15)20(28)25-24-17)19(27)23-11-14-5-4-8-22-18(14)26-10-9-21-12-26/h2-10,12-13H,11H2,1H3,(H,23,27)(H,25,28)
• InChIKey: VACZXEOGGULXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1003834
• LogD (pH = 7.4): 1.5274472
• Log P: 1.551405
• 摩尔折射率: 114.3514 cm^3
• 极化性: 38.689926 Å^3
• 极化表面积: 101.27 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: 2
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5