5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 788716
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H17N5O/c1-2-14-15-4-3-7-20(15)8-9-21(14)16(22)11-5-6-12-13(10-11)18-19-17-12/h3-7,10,14H,2,8-9H2,1H3,(H,17,18,19)
• InChIKey: ITWJRFVENSYZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.202148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3140402
• LogD (pH = 7.4): 2.252954
• Log P: 2.3148816
• 摩尔折射率: 84.0493 cm^3
• 极化性: 32.378605 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.57
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2