1-(3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 556609
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1(nc(cc1C)C)c1cc(c2n(Cc3c(n(nc3)C)C)ccn2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)c1nccn1Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H22N6/c1-14-10-15(2)26(23-14)19-7-5-6-17(11-19)20-21-8-9-25(20)13-18-12-22-24(4)16(18)3/h5-12H,13H2,1-4H3
• InChIKey: DDZHTAJIVKKMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(3-{1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}phenyl)-3,5-dimethylpyrazole
• 别名: 1-(3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.308956
• LogD (pH = 7.4): 2.8532383
• Log P: 2.8718667
• 摩尔折射率: 125.7797 cm^3
• 极化性: 39.709953 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4