methyl 4-({4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 661920
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(CN2CCN(c3ccc(C(=O)OC)cc3)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1c[nH]nc1C(=O)OC
• InChI: InChI=1S/C18H22N4O4/c1-25-17(23)13-3-5-15(6-4-13)22-9-7-21(8-10-22)12-14-11-19-20-16(14)18(24)26-2/h3-6,11H,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: VLQOOLBEXTWTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({4-[4-(methoxycarbonyl)phenyl]-1-piperazinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4199245
• LogD (pH = 7.4): 2.1254268
• Log P: 2.1498706
• 摩尔折射率: 98.5153 cm^3
• 极化性: 36.765636 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.05
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7