methyl 3-[4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase编号: 322672
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-26-19(25)6-7-24-15-17(12-21-24)14-23-10-8-22(9-11-23)13-16-2-4-18(20)5-3-16/h2-5,12,15H,6-11,13-14H2,1H3
• InChIKey: XOJWAHATLJXXQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44137198
• LogD (pH = 7.4): 2.0553236
• Log P: 2.3790302
• 摩尔折射率: 114.5247 cm^3
• 极化性: 40.097794 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.02
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8