2-(4-chloro-1H-pyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 725168
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1(C(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H23ClN4O/c1-14-4-3-5-16(10-14)12-21-6-8-22(9-7-21)18(24)15(2)23-13-17(19)11-20-23/h3-5,10-11,13,15H,6-9,12H2,1-2H3
• InChIKey: XZPGXQUFDVGSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2642312
• LogD (pH = 7.4): 2.630685
• Log P: 2.7773218
• 摩尔折射率: 107.6642 cm^3
• 极化性: 37.12933 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4