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

• ChemBase编号: 782038
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1n(c(nc1C1CCCC1)CCc1nccnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCc1cnccn1)C1CCCC1
• InChI: InChI=1S/C20H23N5O/c1-26-18-9-7-17(8-10-18)25-19(11-6-16-14-21-12-13-22-16)23-20(24-25)15-4-2-3-5-15/h7-10,12-15H,2-6,11H2,1H3
• InChIKey: ILAPGZRORVPLHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0925963
• LogD (pH = 7.4): 3.092798
• Log P: 3.0928006
• 摩尔折射率: 100.3086 cm^3
• 极化性: 38.76352 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6