2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 408534
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=c1cc(cnn1Cc1nnc(o1)C1CC1)N1CCCCC1
• InChI: InChI=1S/C15H19N5O2/c21-14-8-12(19-6-2-1-3-7-19)9-16-20(14)10-13-17-18-15(22-13)11-4-5-11/h8-9,11H,1-7,10H2
• InChIKey: WVVKAQCIWVRCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13463259
• LogD (pH = 7.4): 0.1346328
• Log P: 0.1346328
• 摩尔折射率: 83.3989 cm^3
• 极化性: 30.011412 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.73
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4