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

• ChemBase编号: 445114
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2nn(cc2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-3-25-11-7-15(22-25)18(27)24-9-4-6-14(12-24)17-21-20-16(23(17)2)13-26-10-5-8-19-26/h5,7-8,10-11,14H,3-4,6,9,12-13H2,1-2H3
• InChIKey: XTWZVTDEKYBNJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36039996
• LogD (pH = 7.4): 0.36068135
• Log P: 0.36068496
• 摩尔折射率: 125.2034 cm^3
• 极化性: 37.567444 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: -1.23
• LOG S: -2.15
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5