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

• ChemBase编号: 648458
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17(12-25-14-20-13-21-25)22-23-18(26)15-8-10-24(11-9-15)19(27)16-6-4-3-5-7-16/h3-7,13-15H,2,8-12H2,1H3
• InChIKey: OVDNDOINAKNWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-benzoyl-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-benzoyl-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): 0.7041815
• LogD (pH = 7.4): 0.7045429
• Log P: 0.70454746
• 摩尔折射率: 116.0001 cm^3
• 极化性: 38.075623 Å^3
• 极化表面积: 81.73 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: -0.05
• LOG S: -3.13
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5