4-({1-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 834171
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nc(nn1CC)CC1CCN(CC1)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: CCn1nc(nc1c1ccccc1n1cncn1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N7/c1-3-25-19(16-6-4-5-7-17(16)26-14-20-13-21-26)22-18(23-25)12-15-8-10-24(2)11-9-15/h4-7,13-15H,3,8-12H2,1-2H3
• InChIKey: BDFNDFHEQQIAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({1-ethyl-5-[2-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({1-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7754144
• LogD (pH = 7.4): 0.9110753
• Log P: 2.4403958
• 摩尔折射率: 126.4473 cm^3
• 极化性: 39.937798 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: 2.34
• LOG S: -2.75
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5