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

• ChemBase编号: 448153
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C14H21N7O/c1-9(2)21-8-16-19-13(21)10(3)17-14(22)11-7-20-5-4-15-6-12(20)18-11/h7-10,15H,4-6H2,1-3H3,(H,17,22)
• InChIKey: WPHKYEVBPYQZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[1-(4-isopropyl-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: 14.236338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.827525
• LogD (pH = 7.4): -0.7778608
• Log P: -0.7168499
• 摩尔折射率: 83.7872 cm^3
• 极化性: 30.926394 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.98
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4