N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 755754
• 分子式: C26H32ClN5O2
• 平均质量: 482.01758
• 单一同位素质量: 481.22445297
• SMILES: c1(n(nc(c1)C)C)C(=O)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H32ClN5O2/c1-20-18-25(30(2)29-20)26(33)28-12-5-17-34-22-10-8-21(9-11-22)19-31-13-15-32(16-14-31)24-7-4-3-6-23(24)27/h3-4,6-11,18H,5,12-17,19H2,1-2H3,(H,28,33)
• InChIKey: RPBFGNWIVGGTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.458207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0315652
• LogD (pH = 7.4): 3.3766627
• Log P: 3.5144842
• 摩尔折射率: 148.7192 cm^3
• 极化性: 51.901333 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.53
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9