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

• ChemBase编号: 418709
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cn2nc(c(c2C)CC)C)CCC1)CC
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H30N6O2/c1-6-16-13(3)20-25(14(16)4)12-17(26)23-10-8-9-15(11-23)18-21-22(5)19(27)24(18)7-2/h15H,6-12H2,1-5H3
• InChIKey: RWDHLNZZXXDEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-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): 1.5029403
• LogD (pH = 7.4): 1.5050586
• Log P: 1.5050857
• 摩尔折射率: 115.3368 cm^3
• 极化性: 39.224304 Å^3
• 极化表面积: 74.04 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: 0.56
• LOG S: -2.41
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5