2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 628777
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-23(11-9-15-6-4-3-5-7-15)16-12-19(27)25(21-13-16)14-18(26)22-17-8-10-20-24(17)2/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,22,26)
• InChIKey: TYWCEPSIGODRRX-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-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.54309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0448134
• LogD (pH = 7.4): 1.0448648
• Log P: 1.044897
• 摩尔折射率: 116.438 cm^3
• 极化性: 38.309025 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 0.53
• LOG S: -2.32
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7