2-[4-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 422246
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(cnn1)CC)CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(cc1)OCC(=O)N1CCCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-23-15-20-21-18(23)13-22(2)12-16-6-8-17(9-7-16)26-14-19(25)24-10-4-5-11-24/h6-9,15H,3-5,10-14H2,1-2H3
• InChIKey: GLKYUPNPFOQFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27683344
• LogD (pH = 7.4): 0.54767525
• Log P: 0.5803635
• 摩尔折射率: 103.061 cm^3
• 极化性: 38.715576 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8