N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 603000
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C17H19N5O2/c1-12-5-6-15(21-20-12)19-17(24)14-4-2-3-13(9-14)10-22-8-7-18-16(23)11-22/h2-6,9H,7-8,10-11H2,1H3,(H,18,23)(H,19,21,24)
• InChIKey: WSZCGBKRNKBCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.039856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.025249358
• LogD (pH = 7.4): 0.25423983
• Log P: 0.25810453
• 摩尔折射率: 93.5801 cm^3
• 极化性: 34.143238 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.81
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4