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

• ChemBase编号: 746490
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(n(c(nn1)C1CCN(C2Cc3c(C2)cccc3)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C21H27N7/c1-2-28-20(13-27-15-22-14-23-27)24-25-21(28)16-7-9-26(10-8-16)19-11-17-5-3-4-6-18(17)12-19/h3-6,14-16,19H,2,7-13H2,1H3
• InChIKey: BZRZRSAEAOQIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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): -1.6109602
• LogD (pH = 7.4): -0.22556789
• Log P: 1.7362686
• 摩尔折射率: 123.4058 cm^3
• 极化性: 41.30786 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: 2.1
• LOG S: -2.74
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5