4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 691916
• 分子式: C20H24N8O2
• 平均质量: 408.45696
• 单一同位素质量: 408.20222205
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2CCN(c3cc(=O)n(nc3)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N8O2/c1-26-18(29)11-17(13-22-26)28-9-7-14(8-10-28)12-21-20(30)16-5-3-15(4-6-16)19-23-25-27(2)24-19/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,30)
• InChIKey: QMIOKZBOBWGKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.25102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.269411
• LogD (pH = 7.4): 1.2694124
• Log P: 1.2694124
• 摩尔折射率: 137.4441 cm^3
• 极化性: 41.92539 Å^3
• 极化表面积: 108.61 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.91
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5