1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 743425
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(cc([nH]1)CN1CCN(c2ccc(cc2)OC)CC1)C1CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H24N4O/c1-23-17-6-4-16(5-7-17)22-10-8-21(9-11-22)13-15-12-18(20-19-15)14-2-3-14/h4-7,12,14H,2-3,8-11,13H2,1H3,(H,19,20)
• InChIKey: TXNMPQMIXHYEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(4-methoxyphenyl)piperazine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.449956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3777636
• LogD (pH = 7.4): 2.5464203
• Log P: 2.6305625
• 摩尔折射率: 93.1681 cm^3
• 极化性: 35.104954 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.15
• LOG S: -3.62
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4