3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide

• ChemBase编号: 643002
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-15(2)22-23-17(14)8-10-19(26)21-12-13-25-20(27)11-9-18(24-25)16-6-4-3-5-7-16/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: MUKNNYLZKRAXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.287461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7751735
• LogD (pH = 7.4): 1.7754096
• Log P: 1.7754126
• 摩尔折射率: 105.7711 cm^3
• 极化性: 38.998116 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.66
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7