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

• ChemBase编号: 625898
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(c(nn1)C1CN(C(=O)C2CCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)C1CCC1
• InChI: InChI=1S/C17H24N6O/c1-21-15(12-23-10-4-8-18-23)19-20-16(21)14-7-3-9-22(11-14)17(24)13-5-2-6-13/h4,8,10,13-14H,2-3,5-7,9,11-12H2,1H3
• InChIKey: DJPPZMLNSLIRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-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): 0.5600729
• LogD (pH = 7.4): 0.5603535
• Log P: 0.5603571
• 摩尔折射率: 103.2531 cm^3
• 极化性: 34.379726 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.2
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4