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

• ChemBase编号: 368976
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: n1c(noc1CCC)CN(C(=O)C1=NNC(=O)CC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1=NNC(=O)CC1)CC
• InChI: InChI=1S/C13H19N5O3/c1-3-5-12-14-10(17-21-12)8-18(4-2)13(20)9-6-7-11(19)16-15-9/h3-8H2,1-2H3,(H,16,19)
• InChIKey: STPWMKCOORYJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0868756
• LogD (pH = 7.4): 1.0868533
• Log P: 1.0868759
• 摩尔折射率: 75.9345 cm^3
• 极化性: 28.16387 Å^3
• 极化表面积: 100.69 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: 1.0
• LOG S: -2.19
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 6