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

• ChemBase编号: 861367
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(c2nc3c([nH]2)ccc(C#N)c3)c(n(c(c1)C)Cc1cnccc1)C
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1cc(n(c1C)Cc1cccnc1)C
• InChI: InChI=1S/C20H17N5/c1-13-8-17(14(2)25(13)12-16-4-3-7-22-11-16)20-23-18-6-5-15(10-21)9-19(18)24-20/h3-9,11H,12H2,1-2H3,(H,23,24)
• InChIKey: AMHAQRQGUWYAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.03638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1437063
• LogD (pH = 7.4): 3.3465238
• Log P: 3.349854
• 摩尔折射率: 108.2023 cm^3
• 极化性: 38.489254 Å^3
• 极化表面积: 70.29 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: 3.36
• LOG S: -3.42
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 3