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

• ChemBase编号: 587373
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCn2ncnc2)CC1)C
• Canonical SMILES: O=C(CCn1cncn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N7O2/c1-21-16(25)8-14(10-19-21)22-5-2-13(3-6-22)9-18-15(24)4-7-23-12-17-11-20-23/h8,10-13H,2-7,9H2,1H3,(H,18,24)
• InChIKey: JXPHGRDPPLJFAD-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.234561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2543648
• LogD (pH = 7.4): -1.2541236
• Log P: -1.2541205
• 摩尔折射率: 106.4712 cm^3
• 极化性: 34.692753 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.56
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6