7-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 827910
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc3nnn(c3cc1)C)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H15N7O2/c1-20-11-3-2-9(6-10(11)18-19-20)15(24)21-4-5-22-12(14(16)23)7-17-13(22)8-21/h2-3,6-7H,4-5,8H2,1H3,(H2,16,23)
• InChIKey: XKNWNMMPSUEUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.803609
• LogD (pH = 7.4): -0.7754604
• Log P: -0.77508724
• 摩尔折射率: 96.9239 cm^3
• 极化性: 32.457207 Å^3
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.47
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 2