[2-(1H-1,3-benzodiazol-2-yl)ethyl](ethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 448417
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c([nH]c2c1cccc2)CCN(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(Cc1cnn(c1)CC)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5/c1-3-21(12-14-11-18-22(4-2)13-14)10-9-17-19-15-7-5-6-8-16(15)20-17/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: JHZNZIJFBLRDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-1,3-benzodiazol-2-yl)ethyl](ethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [2-(1H-1,3-benzodiazol-2-yl)ethyl](ethyl)[(1-ethylpyrazol-4-yl)methyl]amine
• 别名: 2-(1H-benzimidazol-2-yl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.436538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70380896
• LogD (pH = 7.4): 1.2945261
• Log P: 2.377029
• 摩尔折射率: 100.5508 cm^3
• 极化性: 35.33452 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.64
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7