3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1-(3-methylphenyl)urea

• ChemBase编号: 579599
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)Nc2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-4-3-5-16(10-14)22-19(26)20-12-15-6-8-24(9-7-15)17-11-18(25)23(2)21-13-17/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H2,20,22,26)
• InChIKey: WABGZJIZSWOHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1-(3-methylphenyl)urea
• IUPAC传统名: 3-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1-(3-methylphenyl)urea
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-N'-(3-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.594339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5140705
• LogD (pH = 7.4): 1.5140717
• Log P: 1.514072
• 摩尔折射率: 104.3684 cm^3
• 极化性: 37.90736 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4