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

• ChemBase编号: 620902
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cocc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cocc1)Cn1cccn1
• InChI: InChI=1S/C17H20N6O2/c1-21-15(11-23-8-3-6-18-23)19-20-16(21)13-4-2-7-22(10-13)17(24)14-5-9-25-12-14/h3,5-6,8-9,12-13H,2,4,7,10-11H2,1H3
• InChIKey: ADJMVNUWOQPCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-carbonyl)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-furoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33012837
• LogD (pH = 7.4): 0.33040857
• Log P: 0.33041215
• 摩尔折射率: 104.4368 cm^3
• 极化性: 34.029167 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.24
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4