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

• ChemBase编号: 416257
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(CN2CCN(Cc3ccc(Cl)cc3)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-24-17(23)16-14(10-19-20-16)12-22-8-6-21(7-9-22)11-13-2-4-15(18)5-3-13/h2-5,10H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: XXEWXNKHNBZHJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0650239
• LogD (pH = 7.4): 2.4343035
• Log P: 2.5837913
• 摩尔折射率: 95.4089 cm^3
• 极化性: 36.410095 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.52
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6