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

• ChemBase编号: 671244
• 分子式: C17H27ClN6O
• 平均质量: 366.88888
• 单一同位素质量: 366.19348719
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(n(nc2CC)C)Cl)CCC1)CC
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1nn(c(=O)n1CC)C)Cl)C
• InChI: InChI=1S/C17H27ClN6O/c1-5-14-13(15(18)21(3)19-14)11-23-9-7-8-12(10-23)16-20-22(4)17(25)24(16)6-2/h12H,5-11H2,1-4H3
• InChIKey: XZBOSODLKDEDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6744819
• LogD (pH = 7.4): 2.0427363
• Log P: 2.1901295
• 摩尔折射率: 110.8202 cm^3
• 极化性: 37.84189 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.29
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5