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

• ChemBase编号: 643282
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nnc(cc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-13-9-10-16(20-19-13)23-11-5-6-14(12-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,22,25)
• InChIKey: HARRANSHJQMTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3504012
• LogD (pH = 7.4): 2.3810167
• Log P: 2.3838148
• 摩尔折射率: 96.5221 cm^3
• 极化性: 35.539722 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: 0.46
• LOG S: -2.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3