3-butyl-4-(5-methoxy-1H-indazole-3-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 775395
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C18H24N4O3/c1-4-5-6-15-17(23)21(2)9-10-22(15)18(24)16-13-11-12(25-3)7-8-14(13)19-20-16/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,19,20)
• InChIKey: BXOPPYBGOYEQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(5-methoxy-1H-indazole-3-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(5-methoxy-1H-indazole-3-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(5-methoxy-1H-indazol-3-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.3862705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7497652
• LogD (pH = 7.4): 1.749334
• Log P: 1.749771
• 摩尔折射率: 94.9872 cm^3
• 极化性: 37.05944 Å^3
• 极化表面积: 78.53 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: 0.77
• LOG S: -2.37
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5