1-ethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 673491
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12ccn(c1cccc2CN1CCN(CCn2ncnc2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H26N6/c1-2-24-7-6-18-17(4-3-5-19(18)24)14-23-10-8-22(9-11-23)12-13-25-16-20-15-21-25/h3-7,15-16H,2,8-14H2,1H3
• InChIKey: QESQVADHOHFQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-ethyl-4-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)indole
• 别名: 1-ethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8950613
• LogD (pH = 7.4): 0.8563783
• Log P: 1.9840695
• 摩尔折射率: 113.5491 cm^3
• 极化性: 39.81277 Å^3
• 极化表面积: 42.12 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.52
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6