N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 413253
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H26N6O2/c1-24-17(26)10-14(12-21-24)25-8-6-13(7-9-25)11-20-19(27)18-15-4-2-3-5-16(15)22-23-18/h10,12-13H,2-9,11H2,1H3,(H,20,27)(H,22,23)
• InChIKey: WODNAKNTIJJYFB-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}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.061441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85350287
• LogD (pH = 7.4): 0.8535072
• Log P: 0.8535082
• 摩尔折射率: 105.695 cm^3
• 极化性: 38.13759 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.23
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4