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

• ChemBase编号: 633450
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCCn1c(ncc1)C
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCCn1ccnc1C
• InChI: InChI=1S/C17H26N6O/c1-14-19-5-10-21(14)6-2-7-23-17(24)11-16(13-20-23)22-8-3-15(12-18)4-9-22/h5,10-11,13,15H,2-4,6-9,12,18H2,1H3
• InChIKey: HEMICTDXZOTIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(2-methylimidazol-1-yl)propyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(2-methyl-1H-imidazol-1-yl)propyl]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): -4.673055
• LogD (pH = 7.4): -3.492518
• Log P: -0.63594365
• 摩尔折射率: 95.9982 cm^3
• 极化性: 35.752296 Å^3
• 极化表面积: 79.75 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.42
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 6