5-[4-(aminomethyl)piperidin-1-yl]-2-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 824621
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1n(cnc1)CC
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1cncn1CC
• InChI: InChI=1S/C16H24N6O/c1-2-20-12-18-9-15(20)11-22-16(23)7-14(10-19-22)21-5-3-13(8-17)4-6-21/h7,9-10,12-13H,2-6,8,11,17H2,1H3
• InChIKey: BOXFWQZTNBZHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(3-ethylimidazol-4-yl)methyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(1-ethyl-1H-imidazol-5-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1153975
• LogD (pH = 7.4): -3.2623856
• Log P: -0.6194068
• 摩尔折射率: 91.8418 cm^3
• 极化性: 33.908016 Å^3
• 极化表面积: 79.75 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.07
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 5