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

• ChemBase编号: 367864
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: n1(c(ncn1)CCc1nccnc1)c1c2c(ccc1)CCC2
• Canonical SMILES: c1cnc(cn1)CCc1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C17H17N5/c1-3-13-4-2-6-16(15(13)5-1)22-17(20-12-21-22)8-7-14-11-18-9-10-19-14/h2,4,6,9-12H,1,3,5,7-8H2
• InChIKey: BLQQQIBNHHJBCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2204375
• LogD (pH = 7.4): 2.2207704
• Log P: 2.2207747
• 摩尔折射率: 85.501 cm^3
• 极化性: 32.49056 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.38
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4