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

• ChemBase编号: 590351
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc(cnc2)C)CC1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H19N5O2/c1-12-7-13(10-17-9-12)16(23)21-5-3-20(4-6-21)14-8-15(22)19(2)18-11-14/h7-11H,3-6H2,1-2H3
• InChIKey: WIDVHORDFSDMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18859771
• LogD (pH = 7.4): -0.17392732
• Log P: -0.17373627
• 摩尔折射率: 88.4279 cm^3
• 极化性: 32.013447 Å^3
• 极化表面积: 69.11 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: 0
• Log P: -0.99
• LOG S: -1.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2