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

• ChemBase编号: 741140
• 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(Cc3ccc(Cl)cc3)CC2)C)ncc(c1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C18H23ClN4O/c1-14-11-20-23(12-14)15(2)18(24)22-9-7-21(8-10-22)13-16-3-5-17(19)6-4-16/h3-6,11-12,15H,7-10,13H2,1-2H3
• InChIKey: XYCSDEVHKIFOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(4-chlorobenzyl)-4-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1501043
• LogD (pH = 7.4): 2.759953
• Log P: 2.7773218
• 摩尔折射率: 107.6642 cm^3
• 极化性: 37.095016 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: 2.65
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4