3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 839473
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nnc(cc2)Cl)CCC1)c1ccccc1
• Canonical SMILES: Clc1ccc(nn1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H17ClN6O/c18-14-8-9-15(20-19-14)23-10-4-5-12(11-23)16-21-22-17(25)24(16)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,22,25)
• InChIKey: LKDZJFGCBJKXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.629812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.076449
• LogD (pH = 7.4): 3.0743055
• Log P: 3.0766666
• 摩尔折射率: 97.7967 cm^3
• 极化性: 35.748512 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3