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

• ChemBase编号: 457451
• 分子式: C27H32N6
• 平均质量: 440.58318
• 单一同位素质量: 440.26884505
• SMILES: n1(nc(c(c1)CN1CCN(Cc2n(ccn2)C)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C27H32N6/c1-21-9-10-22(2)25(17-21)33-19-24(27(29-33)23-7-5-4-6-8-23)18-31-13-15-32(16-14-31)20-26-28-11-12-30(26)3/h4-12,17,19H,13-16,18,20H2,1-3H3
• InChIKey: PNFHDNDLXLPBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0774865
• LogD (pH = 7.4): 4.2143974
• Log P: 4.8103447
• 摩尔折射率: 135.6502 cm^3
• 极化性: 53.52706 Å^3
• 极化表面积: 42.12 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: 6
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.62
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6