[1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine

• ChemBase编号: 597949
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1nc(cn1Cc1cn(nc1)CC)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CCn1ncc(c1)Cn1nnc(c1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C18H24N6/c1-5-23-11-15(10-19-23)12-24-13-18(20-21-24)17-8-6-7-16(9-17)14(2)22(3)4/h6-11,13-14H,5,12H2,1-4H3
• InChIKey: MLTFMMRGKVYCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine
• IUPAC传统名: [1-(3-{1-[(1-ethylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine
• 别名: 1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3863708
• LogD (pH = 7.4): 1.0751926
• Log P: 2.9204187
• 摩尔折射率: 119.3087 cm^3
• 极化性: 37.88753 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.04
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6