6-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 682105
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-4-10-22-12-9-19-17(22)14-6-5-11-23(13-14)18(25)15-7-8-16(24)21(2)20-15/h7-9,12,14H,3-6,10-11,13H2,1-2H3
• InChIKey: XJERMHFKGXRLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8368297
• LogD (pH = 7.4): 1.4756441
• Log P: 1.5045615
• 摩尔折射率: 96.5526 cm^3
• 极化性: 36.151913 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.06
• LOG S: -2.96
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5