N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 764651
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CCNC(=O)C1=NNC(=O)CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H19N5O3/c20-12-6-5-10(17-18-12)13(21)15-8-7-11-16-14(22-19-11)9-3-1-2-4-9/h9H,1-8H2,(H,15,21)(H,18,20)
• InChIKey: RUBBISXGGGZDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1787515
• LogD (pH = 7.4): 1.178729
• Log P: 1.1787517
• 摩尔折射率: 78.3619 cm^3
• 极化性: 29.280472 Å^3
• 极化表面积: 109.48 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.95
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 5