1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 323229
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H28N4/c1-16-5-3-4-6-18(16)14-23-9-11-24(12-10-23)15-19-13-21-22(2)20(19)17-7-8-17/h3-6,13,17H,7-12,14-15H2,1-2H3
• InChIKey: FSDXUNNZDUYXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29865614
• LogD (pH = 7.4): 2.0684092
• Log P: 3.0508473
• 摩尔折射率: 111.5511 cm^3
• 极化性: 38.365135 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.19
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5