4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 542880
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nn(cc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)C)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(13-25-9-4-8-19-25)20-21-17(26)14-5-11-24(12-6-14)18(27)15-7-10-23(2)22-15/h4,7-10,14H,3,5-6,11-13H2,1-2H3
• InChIKey: UQLMNYPEUMGOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20449473
• LogD (pH = 7.4): 0.20477393
• Log P: 0.2047775
• 摩尔折射率: 125.3574 cm^3
• 极化性: 37.56749 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.1
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5