2-[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase编号: 654703
• 分子式: C18H13N5
• 平均质量: 299.32932
• 单一同位素质量: 299.11709544
• SMILES: c1(c2n(c(cc2)C)c2cnccc2)nc2c([nH]1)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C18H13N5/c1-12-4-7-17(23(12)14-3-2-8-20-11-14)18-21-15-6-5-13(10-19)9-16(15)22-18/h2-9,11H,1H3,(H,21,22)
• InChIKey: MUHACEMLYAQJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC传统名: 2-[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]-1H-1,3-benzodiazole-5-carbonitrile
• 别名: 2-(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)-1H-benzimidazole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.860804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8006191
• LogD (pH = 7.4): 3.0003762
• Log P: 3.0037792
• 摩尔折射率: 108.4144 cm^3
• 极化性: 35.66789 Å^3
• 极化表面积: 70.29 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: 3.73
• LOG S: -4.83
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 2