1-(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 672615
• 分子式: C13H14N8O
• 平均质量: 298.30326
• 单一同位素质量: 298.12905711
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C13H14N8O/c1-9-11-3-2-4-19(11)5-6-20(9)13(22)10-7-14-16-12(10)21-8-15-17-18-21/h2-4,7-9H,5-6H2,1H3,(H,14,16)
• InChIKey: NJDQENIQKXLXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-3-yl)-1,2,3,4-tetrazole
• 别名: 1-methyl-2-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.935677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40037176
• LogD (pH = 7.4): 0.40038714
• Log P: 0.4003886
• 摩尔折射率: 82.461 cm^3
• 极化性: 28.677237 Å^3
• 极化表面积: 97.52 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: -0.11
• LOG S: -2.59
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 2