5-(4-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 627575
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C21H26N6O/c1-16-11-18(17(2)27(16)19-5-4-6-22-13-19)15-25-7-9-26(10-8-25)20-12-21(28)24(3)23-14-20/h4-6,11-14H,7-10,15H2,1-3H3
• InChIKey: NGOJVODUMPBVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methyl}-1-piperazinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5048336
• LogD (pH = 7.4): 0.408086
• Log P: 1.316888
• 摩尔折射率: 123.1094 cm^3
• 极化性: 42.25241 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4