2-methyl-5-[4-(5-methyl-1H-indazole-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 824991
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N6O2/c1-12-3-4-15-14(9-12)17(21-20-15)18(26)24-7-5-23(6-8-24)13-10-16(25)22(2)19-11-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,21)
• InChIKey: MGXMMADVFZZBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(5-methyl-1H-indazole-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(5-methyl-1H-indazole-3-carbonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-{4-[(5-methyl-1H-indazol-3-yl)carbonyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.386765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75284183
• LogD (pH = 7.4): 0.7524118
• Log P: 0.7528483
• 摩尔折射率: 100.2279 cm^3
• 极化性: 37.203335 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2