propyl 2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetate

• ChemBase编号: 851352
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)OCCC
• Canonical SMILES: CCCOC(=O)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C14H22N4O3/c1-3-8-21-14(20)11-18-13(19)9-12(10-15-18)17-6-4-16(2)5-7-17/h9-10H,3-8,11H2,1-2H3
• InChIKey: SMQWYBVVTOXDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetate
• IUPAC传统名: propyl 2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
• 别名: propyl [4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]acetate

理论计算性质

JChem

• LogD (pH = 5.5): -2.3807406
• LogD (pH = 7.4): -0.63765985
• Log P: -0.047346294
• 摩尔折射率: 80.7282 cm^3
• 极化性: 30.225565 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: -0.96
• LOG S: -1.84
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0