2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 665250
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nc(cc1NCCN1N=C(CCC1=O)c1ccccc1)C)ccn2
• Canonical SMILES: O=C1CCC(=NN1CCNc1cc(C)nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-14-13-18(25-17(22-14)9-10-21-25)20-11-12-24-19(26)8-7-16(23-24)15-5-3-2-4-6-15/h2-6,9-10,13,20H,7-8,11-12H2,1H3
• InChIKey: JUFLYKJWXJSKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-6-phenyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4008034
• LogD (pH = 7.4): 1.400876
• Log P: 1.400877
• 摩尔折射率: 110.3733 cm^3
• 极化性: 37.128258 Å^3
• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.35
• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 5