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

• ChemBase编号: 775154
• 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)c2c(n[nH]c2)CCC)CC1)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-4-16-15(12-20-22-16)18(26)19-10-13-5-7-24(8-6-13)14-9-17(25)23(2)21-11-14/h9,11-13H,3-8,10H2,1-2H3,(H,19,26)(H,20,22)
• InChIKey: AWIDKXACQSTKCV-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}-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.610933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5276288
• LogD (pH = 7.4): 0.5275176
• Log P: 0.52778465
• 摩尔折射率: 102.3727 cm^3
• 极化性: 37.092262 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6