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

• ChemBase编号: 451365
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H16N8O/c24-15(12-10-22-7-6-16-8-13(22)18-12)17-9-14-19-20-21-23(14)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2,(H,17,24)
• InChIKey: HOALQIAIWVLELK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2770569
• LogD (pH = 7.4): -0.22735977
• Log P: -0.16632721
• 摩尔折射率: 88.9931 cm^3
• 极化性: 33.01894 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.8
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4