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

• ChemBase编号: 836084
• 分子式: C17H26ClN7O
• 平均质量: 379.88764
• 单一同位素质量: 379.18873617
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2nnc(cc2)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H26ClN7O/c1-4-24-16(21-25(17(24)26)11-10-22(2)3)13-6-5-9-23(12-13)15-8-7-14(18)19-20-15/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: RSBYMZUBVJSWBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49044135
• LogD (pH = 7.4): 1.2780583
• Log P: 2.0178368
• 摩尔折射率: 105.6835 cm^3
• 极化性: 38.75446 Å^3
• 极化表面积: 68.17 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: 0
• Log P: -0.3
• LOG S: -3.02
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6