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

• ChemBase编号: 721593
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(noc1C1CCCC1)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C14H19N5O2/c1-18(2)11-7-13(20)19(15-8-11)9-12-16-14(21-17-12)10-5-3-4-6-10/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: JSHKRSBUXITRPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5651803
• LogD (pH = 7.4): 1.565181
• Log P: 1.565181
• 摩尔折射率: 80.3331 cm^3
• 极化性: 28.895386 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: 0.78
• LOG S: -1.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4