6-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 502935
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1=C(C(=O)NC(CCn2ncnc2)c2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C16H18N6O2/c23-15-7-6-14(20-21-15)16(24)19-13(12-4-2-1-3-5-12)8-9-22-11-17-10-18-22/h1-5,10-11,13H,6-9H2,(H,19,24)(H,21,23)
• InChIKey: PLNSLFGJTNQWNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.62225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34104404
• LogD (pH = 7.4): 0.3412631
• Log P: 0.34128922
• 摩尔折射率: 99.1959 cm^3
• 极化性: 33.03802 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.99
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 6