7-[3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 741648
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(n2c(nc1)CN(C(=O)C(n1nnnc1)Cc1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H18N8O2/c18-16(26)14-9-19-15-10-23(6-7-24(14)15)17(27)13(25-11-20-21-22-25)8-12-4-2-1-3-5-12/h1-5,9,11,13H,6-8,10H2,(H2,18,26)
• InChIKey: NSXDHNZEIWGONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8303788
• LogD (pH = 7.4): -0.8022161
• Log P: -0.80184275
• 摩尔折射率: 109.1257 cm^3
• 极化性: 35.855297 Å^3
• 极化表面积: 124.82 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.12
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 5