2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 697206
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H17N7O2/c1-11(16-14-7-2-3-8-15(14)19(28)24-21-16)18(27)20-10-12-5-4-6-13(9-12)17-22-25-26-23-17/h2-9,11H,10H2,1H3,(H,20,27)(H,24,28)(H,22,23,25,26)
• InChIKey: OOURRGRGUQPGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(4-oxo-3H-phthalazin-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• 别名: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.60227275
• LogD (pH = 7.4): 0.09347656
• Log P: 1.6920154
• 摩尔折射率: 115.6086 cm^3
• 极化性: 38.50991 Å^3
• 极化表面积: 125.02 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: 6
• 质子供体: 3
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 5