1-(diphenylmethyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 497025
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(n(nc1)CC)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N4/c1-3-28-20(2)23(18-25-28)19-26-14-16-27(17-15-26)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18,24H,3,14-17,19H2,1-2H3
• InChIKey: QQQFZVJYAMRAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(diphenylmethyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6236014
• LogD (pH = 7.4): 3.398143
• Log P: 4.254705
• 摩尔折射率: 128.3479 cm^3
• 极化性: 45.11784 Å^3
• 极化表面积: 24.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.38
• 极化表面积: 24.3 Å^2