methyl 4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 421028
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c12c(ccn1C)c(c1cc([nH]c1)C(=O)OC)ccn2
• Canonical SMILES: COC(=O)c1[nH]cc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H13N3O2/c1-17-6-4-11-10(3-5-15-13(11)17)9-7-12(16-8-9)14(18)19-2/h3-8,16H,1-2H3
• InChIKey: JZGTZYVCPRHYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1H-pyrrole-2-carboxylate
• 别名: methyl 4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.905472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0805361
• LogD (pH = 7.4): 2.0958483
• Log P: 2.096061
• 摩尔折射率: 71.6347 cm^3
• 极化性: 28.82711 Å^3
• 极化表面积: 59.91 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.68
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3