5-({4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 491579
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1(nc(Cn2c(=O)cc(N3CCC(CC3)CN)cn2)on1)C(=O)NC
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C15H21N7O3/c1-17-15(24)14-19-12(25-20-14)9-22-13(23)6-11(8-18-22)21-4-2-10(7-16)3-5-21/h6,8,10H,2-5,7,9,16H2,1H3,(H,17,24)
• InChIKey: DNANTYOKSFSWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634659
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.327668
• LogD (pH = 7.4): -3.7993524
• Log P: -1.1282588
• 摩尔折射率: 92.9433 cm^3
• 极化性: 33.426743 Å^3
• 极化表面积: 129.95 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: 7
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.65
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 5