1-cycloheptyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 761635
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCCC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCCCCC1
• InChI: InChI=1S/C19H31N7/c1-2-26-18(13-25-15-20-14-21-25)22-23-19(26)16-9-11-24(12-10-16)17-7-5-3-4-6-8-17/h14-17H,2-13H2,1H3
• InChIKey: YCCAKLFMPBXMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cycloheptyl-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cycloheptyl-4-[4-ethyl-5-(1H-1,2,4-triazol-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): -1.587249
• LogD (pH = 7.4): -0.6285069
• Log P: 1.8673179
• 摩尔折射率: 116.6736 cm^3
• 极化性: 39.239407 Å^3
• 极化表面积: 64.66 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: 2.46
• LOG S: -2.9
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5