2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 745216
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1ncc(cc1=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-14(2)20-17(23)13-22-18(24)11-16(12-19-22)21(3)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,20,23)
• InChIKey: WBJKXMMNNZUDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}acetamide
• 别名: N-isopropyl-2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.233623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.28356
• LogD (pH = 7.4): 1.2835605
• Log P: 1.2835605
• 摩尔折射率: 95.8903 cm^3
• 极化性: 35.6623 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7