N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 374875
• 分子式: C14H11N7O
• 平均质量: 293.28344
• 单一同位素质量: 293.10250801
• SMILES: n12c(ncc1CNC(=O)c1cc3nn[nH]c3cc1)cncc2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C14H11N7O/c22-14(9-1-2-11-12(5-9)19-20-18-11)17-7-10-6-16-13-8-15-3-4-21(10)13/h1-6,8H,7H2,(H,17,22)(H,18,19,20)
• InChIKey: PCWPZJZDEOAMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.214529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41395164
• LogD (pH = 7.4): -0.4716281
• Log P: -0.41129604
• 摩尔折射率: 80.2448 cm^3
• 极化性: 30.119398 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.89
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 3