N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 648335
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C13H19N7O/c1-2-19-9-16-18-11(19)3-4-15-13(21)10-8-20-6-5-14-7-12(20)17-10/h8-9,14H,2-7H2,1H3,(H,15,21)
• InChIKey: ADORJMNJHWSNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.313313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5764577
• LogD (pH = 7.4): -1.5262668
• Log P: -1.4651765
• 摩尔折射率: 79.5739 cm^3
• 极化性: 29.09668 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.43
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5