N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 489808
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCn2nccc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCn1cccn1
• InChI: InChI=1S/C18H26N6O2/c1-22-18(26)12-16(14-21-22)23-10-5-15(6-11-23)13-19-17(25)4-2-8-24-9-3-7-20-24/h3,7,9,12,14-15H,2,4-6,8,10-11,13H2,1H3,(H,19,25)
• InChIKey: CVNFCZZJABPLOR-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}-4-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(pyrazol-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.48844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27907726
• LogD (pH = 7.4): -0.27894133
• Log P: -0.2789396
• 摩尔折射率: 112.0521 cm^3
• 极化性: 37.374714 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.55
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7