1-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 750702
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1([nH]c(=O)ccc1=O)Cc1nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H23N5O3/c1-2-7-20-8-5-12(6-9-20)10-13-17-15(24-19-13)11-21-16(23)4-3-14(22)18-21/h3-4,12H,2,5-11H2,1H3,(H,18,22)
• InChIKey: KFBJEIVQSDQERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2H-pyridazine-3,6-dione
• 别名: 1-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.128304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5853486
• LogD (pH = 7.4): -1.136961
• Log P: 0.42476413
• 摩尔折射率: 90.3022 cm^3
• 极化性: 33.459175 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.04
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 6