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

• ChemBase编号: 747427
• 分子式: C15H21ClN6O
• 平均质量: 336.81984
• 单一同位素质量: 336.146537
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nnc(cc2)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2ccc(nn2)Cl)nn(c1=O)C
• InChI: InChI=1S/C15H21ClN6O/c1-3-22-14(19-20(2)15(22)23)10-11-6-8-21(9-7-11)13-5-4-12(16)17-18-13/h4-5,11H,3,6-10H2,1-2H3
• InChIKey: ZLGMUTZNHSGIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-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): 2.0316951
• LogD (pH = 7.4): 2.0318837
• Log P: 2.031886
• 摩尔折射率: 92.3935 cm^3
• 极化性: 33.562317 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.86
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4