2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 559958
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H25N5O/c25-19(13-17-6-5-16-3-1-2-4-18(16)17)23-10-7-22(8-11-23)9-12-24-15-20-14-21-24/h1-4,14-15,17H,5-13H2
• InChIKey: ISSNXPHGCCMYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34762025
• LogD (pH = 7.4): 1.3668921
• Log P: 1.4228678
• 摩尔折射率: 109.5864 cm^3
• 极化性: 37.22384 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5