1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 733538
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H28N4O/c1-15-13-24(18-6-4-5-7-19(18)25-3)11-10-23(15)14-17-12-21-22(2)20(17)16-8-9-16/h4-7,12,15-16H,8-11,13-14H2,1-3H3
• InChIKey: MMHTZXMJJWTLKB-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-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87397844
• LogD (pH = 7.4): 2.549188
• Log P: 2.962977
• 摩尔折射率: 113.2778 cm^3
• 极化性: 38.711975 Å^3
• 极化表面积: 33.53 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: 2.81
• LOG S: -3.07
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5