4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 480787
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-2-11-12-4-3-5-17(12)6-7-18(11)9-10-8-15-16-13(10)14(19)20/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16)(H,19,20)
• InChIKey: HCMZYZJDVDTKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.072115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7297343
• LogD (pH = 7.4): -1.1714808
• Log P: -0.72273886
• 摩尔折射率: 76.2917 cm^3
• 极化性: 28.556763 Å^3
• 极化表面积: 74.15 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.76
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4