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

• ChemBase编号: 754904
• 分子式: C16H18Cl2N4O2
• 平均质量: 369.24572
• 单一同位素质量: 368.0806812
• SMILES: c1(c(CN2CCN(c3cc(c(cc3)Cl)Cl)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H18Cl2N4O2/c1-24-16(23)15-11(9-19-20-15)10-21-4-6-22(7-5-21)12-2-3-13(17)14(18)8-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,20)
• InChIKey: WDQWIUZZLODHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.3303733
• Log P: 3.354483
• 摩尔折射率: 96.0996 cm^3
• 极化性: 36.13585 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.970572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6297688

Provided by Chembridge

• Log P: 2.74
• LOG S: -3.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1