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

• ChemBase编号: 414714
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(cc2)CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-3-16-4-6-17(7-5-16)12-26-10-8-18(9-11-26)20-24-23-19(25(20)2)13-27-15-21-14-22-27/h4-7,14-15,18H,3,8-13H2,1-2H3
• InChIKey: JOOVDLBCMNCENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-ethylbenzyl)-4-[4-methyl-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): -1.1280527
• LogD (pH = 7.4): 0.5536342
• Log P: 1.9491339
• 摩尔折射率: 120.5646 cm^3
• 极化性: 40.26992 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: 1.72
• LOG S: -2.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6