1-methyl-4-(1-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propan-2-yl)piperazine

• ChemBase编号: 787949
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(CC(N2CCN(CC2)C)C)ccn1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CN1CCN(CC1)C(Cn1ccnc1c1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C21H28N6/c1-17-15-19(27-9-4-7-23-27)5-6-20(17)21-22-8-10-26(21)16-18(2)25-13-11-24(3)12-14-25/h4-10,15,18H,11-14,16H2,1-3H3
• InChIKey: NXCCRBKQEFAXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propan-2-yl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{2-[2-methyl-4-(pyrazol-1-yl)phenyl]imidazol-1-yl}propan-2-yl)piperazine
• 别名: 1-methyl-4-(1-methyl-2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5050967
• LogD (pH = 7.4): 1.6849447
• Log P: 2.984801
• 摩尔折射率: 120.902 cm^3
• 极化性: 43.264305 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: 1.69
• LOG S: -2.29
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5