2-(4-methyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 653369
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(ncc(c1)C)C(C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-9-21-24(12-13)14(2)18(26)19-10-15-4-6-23(7-5-15)16-8-17(25)22(3)20-11-16/h8-9,11-12,14-15H,4-7,10H2,1-3H3,(H,19,26)
• InChIKey: QCSWLOHEOMYGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(4-methylpyrazol-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.104724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27747446
• LogD (pH = 7.4): 0.27757084
• Log P: 0.2775721
• 摩尔折射率: 112.1328 cm^3
• 极化性: 37.298744 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5