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

• ChemBase编号: 453346
• 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(CC2CCCCC2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C19H31N7/c1-2-26-18(13-25-15-20-14-21-25)22-23-19(26)17-8-10-24(11-9-17)12-16-6-4-3-5-7-16/h14-17H,2-13H2,1H3
• InChIKey: HROGQOZHFXGVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-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): -1.6923833
• LogD (pH = 7.4): -0.5812595
• Log P: 1.737762
• 摩尔折射率: 116.8034 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.87
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6