4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 836432
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1(nc(cc1C)C)c1cc(c2nnn(c2)Cc2n(cnc2)CC)ccc1
• Canonical SMILES: CCn1cncc1Cn1nnc(c1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N7/c1-4-24-13-20-10-18(24)11-25-12-19(21-23-25)16-6-5-7-17(9-16)26-15(3)8-14(2)22-26/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: BAMRLJGECCKXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3-ethylimidazol-4-yl)methyl]-1,2,3-triazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0526636
• LogD (pH = 7.4): 2.5182612
• Log P: 2.576544
• 摩尔折射率: 113.2757 cm^3
• 极化性: 39.597736 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5