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

• ChemBase编号: 404320
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(Cc3n(ccn3)C)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N6/c1-17-13-18(2)27(23-17)20-6-4-5-19(14-20)15-25-9-11-26(12-10-25)16-21-22-7-8-24(21)3/h4-8,13-14H,9-12,15-16H2,1-3H3
• InChIKey: XRLBFHUNNPJFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): -0.62574697
• LogD (pH = 7.4): 1.4992007
• Log P: 2.0813577
• 摩尔折射率: 110.5448 cm^3
• 极化性: 42.4895 Å^3
• 极化表面积: 42.12 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: 1.87
• LOG S: -2.45
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5