1-methyl-2-{1-[3-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 862847
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCCc1ccncc1
• Canonical SMILES: Cn1c2ccccc2nc1c1nccn1CCCc1ccncc1
• InChI: InChI=1S/C19H19N5/c1-23-17-7-3-2-6-16(17)22-19(23)18-21-12-14-24(18)13-4-5-15-8-10-20-11-9-15/h2-3,6-12,14H,4-5,13H2,1H3
• InChIKey: NEAYONSEROMWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[3-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[3-(pyridin-4-yl)propyl]imidazol-2-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-[1-(3-pyridin-4-ylpropyl)-1H-imidazol-2-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8123672
• LogD (pH = 7.4): 3.221979
• Log P: 3.2307317
• 摩尔折射率: 114.5954 cm^3
• 极化性: 36.908234 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.18
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5