ethyl({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase编号: 364234
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c(n(nc1)CC=C)C)CN(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: C=CCn1ncc(c1C)CN(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C20H27N5/c1-5-10-25-16(4)17(13-21-25)14-24(6-2)11-9-20-22-18-8-7-15(3)12-19(18)23-20/h5,7-8,12-13H,1,6,9-11,14H2,2-4H3,(H,22,23)
• InChIKey: OCXOFYNOFUCACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: ethyl({[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-ethyl-2-(5-methyl-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.703978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11895099
• LogD (pH = 7.4): 2.2957108
• Log P: 3.4644537
• 摩尔折射率: 115.1558 cm^3
• 极化性: 40.557697 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.56
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8