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

• ChemBase编号: 686953
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1=C(CCC(=O)N1CCNC(=O)CCc1n[nH]c(c1C)C)c1ccccc1
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/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/h3-7H,8-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: AUZLCCMXMZPZKS-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-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.308882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4175833
• LogD (pH = 7.4): 1.4178407
• Log P: 1.4178439
• 摩尔折射率: 104.7011 cm^3
• 极化性: 39.242558 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: -0.01
• LOG S: -3.18
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7