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

• ChemBase编号: 677343
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2nnc(cc2)Cl)CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H19ClN6O/c1-23-18(26)25(14-5-3-2-4-6-14)17(22-23)13-9-11-24(12-10-13)16-8-7-15(19)20-21-16/h2-8,13H,9-12H2,1H3
• InChIKey: SSXIMTBURWSNDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1442442
• LogD (pH = 7.4): 3.1444328
• Log P: 3.1444352
• 摩尔折射率: 102.8474 cm^3
• 极化性: 37.58194 Å^3
• 极化表面积: 64.93 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: 0
• Log P: 0.74
• LOG S: -2.54
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3