1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 430274
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-13-6-7-15-16(10-13)22-19(21-15)17-5-3-9-23(17)18(24)11-14-4-2-8-20-12-14/h2,4,6-8,10,12,17H,3,5,9,11H2,1H3,(H,21,22)
• InChIKey: UPRYZWZOLRQBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 6-methyl-2-[1-(3-pyridinylacetyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0054696
• LogD (pH = 7.4): 2.2451198
• Log P: 2.248804
• 摩尔折射率: 92.0019 cm^3
• 极化性: 36.63972 Å^3
• 极化表面积: 61.88 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: 1.76
• LOG S: -1.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3