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

• ChemBase编号: 510479
• 分子式: C19H18N4
• 平均质量: 302.37302
• 单一同位素质量: 302.1531466
• SMILES: c1(c2nc3c([nH]2)cccc3)c(n(c(c1)C)Cc1cnccc1)C
• Canonical SMILES: Cc1cc(c(n1Cc1cccnc1)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4/c1-13-10-16(19-21-17-7-3-4-8-18(17)22-19)14(2)23(13)12-15-6-5-9-20-11-15/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: KPZIJDVDEMMYEQ-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
• IUPAC传统名: 2-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1H-1,3-benzodiazole
• 别名: 2-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.76
• LOG S: -3.32
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): 3.2096448
• LogD (pH = 7.4): 3.4892926
• Log P: 3.4937577
• 摩尔折射率: 102.4807 cm^3
• 极化性: 36.691372 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.35996
• 质子受体: 2
• 质子供体: 1