2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 534266
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: n1(ncc(c1)CN1CCN(CC(=O)NCC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-2-20-18(25)14-23-8-6-22(7-9-23)12-15-11-21-24(13-15)17-5-3-4-16(19)10-17/h3-5,10-11,13H,2,6-9,12,14H2,1H3,(H,20,25)
• InChIKey: AQSHVLBWWMTYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.397565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19658487
• LogD (pH = 7.4): 1.5584618
• Log P: 1.70315
• 摩尔折射率: 101.3694 cm^3
• 极化性: 39.37205 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.27
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6