3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 490525
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N6O2/c1-24-9-4-7-17(24)15-11-16(23-22-15)18(26)20-8-10-25-19(27)14-6-3-2-5-13(14)12-21-25/h2-7,9,11-12H,8,10H2,1H3,(H,20,26)(H,22,23)
• InChIKey: GQIHJZBBQTWKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.570357
• LogD (pH = 7.4): 1.5659751
• Log P: 1.5704243
• 摩尔折射率: 103.0004 cm^3
• 极化性: 38.32864 Å^3
• 极化表面积: 95.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.376424
• 质子受体: 4