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

• ChemBase编号: 656127
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc2c(n1C)cccc2)c1n(CC2N(CCC2)CC)ccn1
• Canonical SMILES: CCN1CCCC1Cn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5/c1-3-22-11-6-7-14(22)13-23-12-10-19-17(23)18-20-15-8-4-5-9-16(15)21(18)2/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3
• InChIKey: KBLSTIUFDNQBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58499324
• LogD (pH = 7.4): 0.75105786
• Log P: 2.8317182
• 摩尔折射率: 112.7626 cm^3
• 极化性: 36.454105 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.96
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4