4-{1-cyclohexyl-5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 563244
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CCc1nccnc1)C1CCCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CCc1cnccn1)C1CCCCC1
• InChI: InChI=1S/C21H24N6O/c22-20(28)15-6-8-16(9-7-15)21-25-19(11-10-17-14-23-12-13-24-17)27(26-21)18-4-2-1-3-5-18/h6-9,12-14,18H,1-5,10-11H2,(H2,22,28)
• InChIKey: JSJUSRJSWYASCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-cyclohexyl-5-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[1-cyclohexyl-5-(2-pyrazin-2-ylethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.91314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3990488
• LogD (pH = 7.4): 2.3991456
• Log P: 2.399147
• 摩尔折射率: 128.6652 cm^3
• 极化性: 40.927658 Å^3
• 极化表面积: 99.58 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: 1
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 6