3-({4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

• ChemBase编号: 742213
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(nc(n1)C)C1Cc2c(C1)cccc2)c1nnn(c1)CC1CNCCC1
• Canonical SMILES: Cc1nn(c(n1)c1nnn(c1)CC1CCCNC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7/c1-14-22-20(19-13-26(25-23-19)12-15-5-4-8-21-11-15)27(24-14)18-9-16-6-2-3-7-17(16)10-18/h2-3,6-7,13,15,18,21H,4-5,8-12H2,1H3
• InChIKey: MZIRBHWBTRODCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.698917
• LogD (pH = 7.4): -0.14259952
• Log P: 2.6555276
• 摩尔折射率: 137.9729 cm^3
• 极化性: 40.155045 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.53
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4