N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 718514
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(noc(c1)CCC)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-4-15-10-16(21-26-15)18(25)19-11-13-5-7-23(8-6-13)14-9-17(24)22(2)20-12-14/h9-10,12-13H,3-8,11H2,1-2H3,(H,19,25)
• InChIKey: BQYAJXDTVBBQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.412487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8641731
• LogD (pH = 7.4): 0.8641704
• Log P: 0.8641741
• 摩尔折射率: 100.2106 cm^3
• 极化性: 36.303673 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6