N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 641905
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(NC(=O)C(c2n[nH]c(=O)c3c2cccc3)C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-10-24-17(12(2)11-20-24)21-18(25)13(3)16-14-8-6-7-9-15(14)19(26)23-22-16/h6-9,11,13H,4-5,10H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: DQQSDIDENOZHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0589552
• LogD (pH = 7.4): 3.058934
• Log P: 3.0590222
• 摩尔折射率: 112.2637 cm^3
• 极化性: 37.178997 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.92
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6