1-(2-cyclohexylethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 503684
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCC1)Cc1cnccn1
• InChI: InChI=1S/C18H26N6O/c1-14(11-16-12-19-8-9-20-16)21-18(25)17-13-24(23-22-17)10-7-15-5-3-2-4-6-15/h8-9,12-15H,2-7,10-11H2,1H3,(H,21,25)
• InChIKey: YSTAEALOJQGYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9854782
• LogD (pH = 7.4): 1.9854689
• Log P: 1.9854828
• 摩尔折射率: 106.2393 cm^3
• 极化性: 36.36794 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.6
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7